rdworks 0.25.7__py3-none-any.whl

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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/Baell2010_PAINS/Baell2010C.xml ADDED
@@ -0,0 +1,1231 @@
1
+ <?xml version="1.0" ?>
2
+ <PAINSc>
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+ <!--Filter Family C S25-S37-->
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+ <substructure name="(1) anil_di_alk_F(14)">
5
+ <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>
6
+ </substructure>
7
+ <substructure name="(2) hzone_anil(14)">
8
+ <SMARTS>c:1(:c(:c(:c(:c(:c:1-[#1])-[#1])-[#7](-[#1])-[#1])-[#1])-[#1])-[#6]=[#7]-[#7]-[#1]</SMARTS>
9
+ </substructure>
10
+ <substructure name="(3) het_5_pyrazole_OH(14)">
11
+ <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>
12
+ </substructure>
13
+ <substructure name="(4) het_thio_666_A(13)">
14
+ <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]),$([#6]:[#6])])-[#1]</SMARTS>
15
+ </substructure>
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+ <substructure name="(5) styrene_A(13)">
17
+ <SMARTS>[#6]-2-[#6]-c:1:c(:c:c:c:c:1)-[#6](-c:3:c:c:c:c:c-2:3)=[#6]-[#6]</SMARTS>
18
+ </substructure>
19
+ <substructure name="(6) ene_rhod_C(13)">
20
+ <SMARTS>[#16]-1-[#6](=[#7]-[#6]:[#6])-[#7](-[$([#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>
21
+ </substructure>
22
+ <substructure name="(7) dhp_amino_CN_A(13)">
23
+ <SMARTS>[#7](-[#1])(-[#1])-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](=[#6](-[#6]=[#6])-[#8]-1)-[#6](-[#1])-[#1]</SMARTS>
24
+ </substructure>
25
+ <substructure name="(8) cyano_imine_C(12)">
26
+ <SMARTS>[#8]=[#16](=[#8])-[#6](-[#6]#[#7])=[#7]-[#7]-[#1]</SMARTS>
27
+ </substructure>
28
+ <substructure name="(9) thio_urea_A(12)">
29
+ <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>
30
+ </substructure>
31
+ <substructure name="(10) thiophene_amino_B(12)">
32
+ <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]),$([#6](:[#7]):[#7])]</SMARTS>
33
+ </substructure>
34
+ <substructure name="(11) keto_keto_beta_B(12)">
35
+ <SMARTS>[#6;X4]-1-[#6](=[#8])-[#7]-[#7]-[#6]-1=[#8]</SMARTS>
36
+ </substructure>
37
+ <substructure name="(12) keto_phenone_A(11)">
38
+ <SMARTS>c:1:c-3:c(:c:c:c:1)-[#6]:2:[#7]:[!#1]:[#6]:[#6]:[#6]:2-[#6]-3=[#8]</SMARTS>
39
+ </substructure>
40
+ <substructure name="(13) cyano_pyridone_C(11)">
41
+ <SMARTS>[#6]-1(-[#6](=[#6](-[#6]#[#7])-[#6](~[#8])~[#7]~[#6]-1~[#8])-[#6](-[#1])-[#1])=[#6](-[#1])-[#6]:[#6]</SMARTS>
42
+ </substructure>
43
+ <substructure name="(14) thiaz_ene_C(11)">
44
+ <SMARTS>[#6]-1(=[#6](-!@[#6]=[#7])-[#16]-[#6](-[#7]-1)=[#8])-[$([F,Cl,Br,I]),$([#7+](:[#6]):[#6])]</SMARTS>
45
+ </substructure>
46
+ <substructure name="(15) hzone_thiophene_A(11)">
47
+ <SMARTS>c:1:2:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1]):[!#6&amp;!#1]:[#6](:[#6]:2-[#6](-[#1])=[#7]-[#7](-[#1])-[$([#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>
48
+ </substructure>
49
+ <substructure name="(16) ene_quin_methide(10)">
50
+ <SMARTS>[!#1]:[!#1]-[#6](-[$([#1]),$([#6]#[#7])])=[#6]-1-[#6]=,:[#6]-[#6](=[$([#8]),$([#7;!R])])-[#6]=,:[#6]-1</SMARTS>
51
+ </substructure>
52
+ <substructure name="(17) het_thio_676_A(10)">
53
+ <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]),$([#6;X4])]</SMARTS>
54
+ </substructure>
55
+ <substructure name="(18) ene_five_het_G(10)">
56
+ <SMARTS>[#6]-1(=[#8])-[#6](=[#6](-[#1])-[$([#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1),$([#6]:1:[#6]:[#6]:[#6]:[!#6&amp;!#1]:1)])-[#7]=[#6](-[!#1]:[!#1]:[!#1])-[$([#16]),$([#7]-[!#1]:[!#1])]-1</SMARTS>
57
+ </substructure>
58
+ <substructure name="(19) acyl_het_A(9)">
59
+ <SMARTS>[#7+](:[!#1]:[!#1]:[!#1])-[!#1]=[#8]</SMARTS>
60
+ </substructure>
61
+ <substructure name="(20) anil_di_alk_G(9)">
62
+ <SMARTS>[#6;X4]-[#7](-[#6;X4])-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6]2=,:[#7][#6]:[#6]:[!#1]2)-[#1])-[#1]</SMARTS>
63
+ </substructure>
64
+ <substructure name="(21) dhp_keto_A(9)">
65
+ <SMARTS>[#7]-1(-[$([#6;X4]),$([#1])])-[#6]=,:[#6](-[#6](=[#8])-[#6]:[#6]:[#6])-[#6](-[#6])-[#6](=[#6]-1-[#6](-[#1])(-[#1])-[#1])-[$([#6]=[#8]),$([#6]#[#7])]</SMARTS>
66
+ </substructure>
67
+ <substructure name="(22) thio_urea_B(9)">
68
+ <SMARTS>c:1:c:c:c:c:c:1-[#7](-[#1])-[#6](=[#16])-[#7](-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:2:c:c:c:c:c:2</SMARTS>
69
+ </substructure>
70
+ <substructure name="(23) anil_alk_bim(9)">
71
+ <SMARTS>c:1:3:c(:c(:c(:c(:c:1-[#1])-[#1])-[#7](-[#1])-[#6](-[#1])(-[#1])-c:2:c:c:c:c:c:2)-[#1]):n:c(-[#1]):n:3-[#6]</SMARTS>
72
+ </substructure>
73
+ <substructure name="(24) imine_imine_A(9)">
74
+ <SMARTS>c:1:c:c-2:c(:c:c:1)-[#7]=[#6]-[#6]-2=[#7;!R]</SMARTS>
75
+ </substructure>
76
+ <substructure name="(25) thio_urea_C(9)">
77
+ <SMARTS>c:1(:c:c:c:c:c:1)-[#7](-[#1])-[#6](=[#16])-[#7]-[#7](-[#1])-[#6](=[#8])-[#6]-2:[!#1]:[!#6&amp;!#1]:[#6]:[#6]-2</SMARTS>
78
+ </substructure>
79
+ <substructure name="(26) imine_one_fives_B(9)">
80
+ <SMARTS>[#7;!R]=[#6]-2-[#6](=[#8])-c:1:c:c:c:c:c:1-[#16]-2</SMARTS>
81
+ </substructure>
82
+ <substructure name="(27) dhp_amino_CN_B(9)">
83
+ <SMARTS>[$([#7](-[#1])-[#1]),$([#8]-[#1])]-[#6]-2=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-c:1:c(:n(-[#6]):n:c:1)-[#8]-2</SMARTS>
84
+ </substructure>
85
+ <substructure name="(28) anil_OC_no_alk_A(8)">
86
+ <SMARTS>[#7](-[#1])(-[#1])-c:1:c(:c(:c(:n:c:1-[#1])-[#8]-c:2:c:c:c:c:c:2)-[#1])-[#1]</SMARTS>
87
+ </substructure>
88
+ <substructure name="(29) het_thio_66_one(8)">
89
+ <SMARTS>[#6](=[#8])-[#6]-1=[#6]-[#7]-c:2:c(-[#16]-1):c:c:c:c:2</SMARTS>
90
+ </substructure>
91
+ <substructure name="(30) styrene_B(8)">
92
+ <SMARTS>c:1:c:c-2:c(:c:c:1)-[#6](-c:3:c(-[$([#16;X2]),$([#6;X4])]-2):c:c:c(:c:3)-[$([#1]),$([#17]),$([#6;X4])])=[#6]-[#6]</SMARTS>
93
+ </substructure>
94
+ <substructure name="(31) het_thio_5_A(8)">
95
+ <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>
96
+ </substructure>
97
+ <substructure name="(32) anil_di_alk_ene_A(8)">
98
+ <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>
99
+ </substructure>
100
+ <substructure name="(33) ene_rhod_D(8)">
101
+ <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>
102
+ </substructure>
103
+ <substructure name="(34) ene_rhod_E(8)">
104
+ <SMARTS>[#16]-1-[#6](=[#8])-[#7]-[#6](=[#16])-[#6]-1=[#6](-[#1])-[#6]:[#6]</SMARTS>
105
+ </substructure>
106
+ <substructure name="(35) anil_OH_alk_A(8)">
107
+ <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>
108
+ </substructure>
109
+ <substructure name="(36) pyrrole_C(8)">
110
+ <SMARTS>n1(-[#6;X4])c(c(-[#1])c(c1-[#6]:[#6])-[#1])-[#6](-[#1])-[#1]</SMARTS>
111
+ </substructure>
112
+ <substructure name="(37) thio_urea_D(8)">
113
+ <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>
114
+ </substructure>
115
+ <substructure name="(38) thiaz_ene_D(8)">
116
+ <SMARTS>[#7](-c:1:c:c:c:c:c:1)-c2[n+]c(cs2)-c:3:c:c:c:c:c:3</SMARTS>
117
+ </substructure>
118
+ <substructure name="(39) ene_rhod_F(8)">
119
+ <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>
120
+ </substructure>
121
+ <substructure name="(40) thiaz_ene_E(8)">
122
+ <SMARTS>[#6]-1(=[#6](-[#6](-[#1])(-[#6])-[#6])-[#16]-[#6](-[#7]-1-[$([#1]),$([#6](-[#1])-[#1])])=[#8])-[#16]-[#6;R]</SMARTS>
123
+ </substructure>
124
+ <substructure name="(41) het_65_B(7)">
125
+ <SMARTS>[!#1]:1:[!#1]-2:[!#1](:[!#1]:[!#1]:[!#1]:1)-[#7](-[#1])-[#7](-[#6]-2=[#8])-[#6]</SMARTS>
126
+ </substructure>
127
+ <substructure name="(42) keto_keto_beta_C(7)">
128
+ <SMARTS>c:1:c:c-2:c(:c:c:1)-[#6](=[#6](-[#6]-2=[#8])-[#6])-[#8]-[#1]</SMARTS>
129
+ </substructure>
130
+ <substructure name="(43) het_66_A(7)">
131
+ <SMARTS>c:2:c:c:1:n:n:c(:n:c:1:c:c:2)-[#6](-[#1])(-[#1])-[#6]=[#8]</SMARTS>
132
+ </substructure>
133
+ <substructure name="(44) thio_urea_E(7)">
134
+ <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>
135
+ </substructure>
136
+ <substructure name="(45) thiophene_amino_C(7)">
137
+ <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>
138
+ </substructure>
139
+ <substructure name="(46) hzone_phenone(7)">
140
+ <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>
141
+ </substructure>
142
+ <substructure name="(47) ene_rhod_G(7)">
143
+ <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>
144
+ </substructure>
145
+ <substructure name="(48) ene_cyano_B(7)">
146
+ <SMARTS>[#6]-1(=[#6]-[#6](-c:2:c:c(:c(:n:c-1:2)-[#7](-[#1])-[#1])-[#6]#[#7])=[#6])-[#6]#[#7]</SMARTS>
147
+ </substructure>
148
+ <substructure name="(49) dhp_amino_CN_C(7)">
149
+ <SMARTS>[#7](-[#1])(-[#1])-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](=[#6](-[#6]:[#6])-[#8]-1)-[#6]#[#7]</SMARTS>
150
+ </substructure>
151
+ <substructure name="(50) het_5_A(7)">
152
+ <SMARTS>[#7]-2(-c:1:c:c:c:c:c:1)-[#7]=[#6](-[#6]=[#8])-[#6;X4]-[#6]-2=[#8]</SMARTS>
153
+ </substructure>
154
+ <substructure name="(51) ene_five_het_H(6)">
155
+ <SMARTS>[#7]-1=[#6]-[#6](-[#6](-[#7]-1)=[#16])=[#6]</SMARTS>
156
+ </substructure>
157
+ <substructure name="(52) thio_amide_A(6)">
158
+ <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>
159
+ </substructure>
160
+ <substructure name="(53) ene_cyano_C(6)">
161
+ <SMARTS>[#6]=[#6](-[#6]#[#7])-[#6](=[#7]-[#1])-[#7]-[#7]</SMARTS>
162
+ </substructure>
163
+ <substructure name="(54) hzone_furan_A(6)">
164
+ <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>
165
+ </substructure>
166
+ <substructure name="(55) 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>
168
+ </substructure>
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+ <substructure name="(56) het_65_C(6)">
170
+ <SMARTS>n2c1ccccn1c(c2-[$([#6](-[!#1])=[#6](-[#1])-[#6]:[#6]),$([#6]:[#8]:[#6])])-[#7]-[#6]:[#6]</SMARTS>
171
+ </substructure>
172
+ <substructure name="(57) thio_urea_F(6)">
173
+ <SMARTS>[#6]-1-[#7](-[#1])-[#7](-[#1])-[#6](=[#16])-[#7]-[#7]-1-[#1]</SMARTS>
174
+ </substructure>
175
+ <substructure name="(58) ene_five_het_I(6)">
176
+ <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>
177
+ </substructure>
178
+ <substructure name="(59) keto_keto_gamma(5)">
179
+ <SMARTS>[#8]=[#6]-1-[#6;X4]-[#6]-[#6](=[#8])-c:2:c:c:c:c:c-1:2</SMARTS>
180
+ </substructure>
181
+ <substructure name="(60) quinone_B(5)">
182
+ <SMARTS>c:1:c:c-2:c(:c:c:1)-[#6](-c3cccc4noc-2c34)=[#8]</SMARTS>
183
+ </substructure>
184
+ <substructure name="(61) het_6_pyridone_OH(5)">
185
+ <SMARTS>[#8](-[#1])-c:1:n:c(:c:c:c:1)-[#8]-[#1]</SMARTS>
186
+ </substructure>
187
+ <substructure name="(62) hzone_naphth_A(5)">
188
+ <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>
189
+ </substructure>
190
+ <substructure name="(63) thio_ester_A(5)">
191
+ <SMARTS>[#6]-1=[#6](-[#16]-[#6](-[#6]=[#6]-1)=[#16])-[#7]</SMARTS>
192
+ </substructure>
193
+ <substructure name="(64) ene_misc_A(5)">
194
+ <SMARTS>[#6]-1=[#6]-[#6](-[#8]-[#6]-1-[#8])(-[#8])-[#6]</SMARTS>
195
+ </substructure>
196
+ <substructure name="(65) cyano_pyridone_D(5)">
197
+ <SMARTS>[#8]=[#6]-1-[#6](=[#6]-[#6](=[#7]-[#7]-1)-[#6]=[#8])-[#6]#[#7]</SMARTS>
198
+ </substructure>
199
+ <substructure name="(66) het_65_Db(5)">
200
+ <SMARTS>c3cn1c(nc(c1-[#7]-[#6])-c:2:c:c:c:c:n:2)cc3</SMARTS>
201
+ </substructure>
202
+ <substructure name="(67) het_666_A(5)">
203
+ <SMARTS>[#7]-2-c:1:c:c:c:c:c:1-[#6](=[#7])-c:3:c-2:c:c:c:c:3</SMARTS>
204
+ </substructure>
205
+ <substructure name="(68) diazox_sulfon_B(5)">
206
+ <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>
207
+ </substructure>
208
+ <substructure name="(69) anil_NH_alk_A(5)">
209
+ <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>
210
+ </substructure>
211
+ <substructure name="(70) sulfonamide_C(5)">
212
+ <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>
213
+ </substructure>
214
+ <substructure name="(71) het_thio_N_55(5)">
215
+ <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>
216
+ </substructure>
217
+ <substructure name="(72) keto_keto_beta_D(5)">
218
+ <SMARTS>[#8]=[#6]-[#6]=[#6](-[#1])-[#8]-[#1]</SMARTS>
219
+ </substructure>
220
+ <substructure name="(73) ene_rhod_H(5)">
221
+ <SMARTS>[#7]-1-2-[#6](=[#7]-[#6](=[#8])-[#6](=[#7]-1)-[#6](-[#1])-[#1])-[#16]-[#6](=[#6](-[#1])-[#6]:[#6])-[#6]-2=[#8]</SMARTS>
222
+ </substructure>
223
+ <substructure name="(74) imine_ene_A(5)">
224
+ <SMARTS>[#6]:[#6]-[#6](-[#1])=[#6](-[#1])-[#6](-[#1])=[#7]-[#7](-[#6;X4])-[#6;X4]</SMARTS>
225
+ </substructure>
226
+ <substructure name="(75) het_thio_656a(5)">
227
+ <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>
228
+ </substructure>
229
+ <substructure name="(76) pyrrole_D(5)">
230
+ <SMARTS>n1(-[#6])c(c(-[#1])c(c1-[#6](-[#1])(-[#1])-[#7](-[#1])-[#6](=[#16])-[#7]-[#1])-[#1])-[#1]</SMARTS>
231
+ </substructure>
232
+ <substructure name="(77) pyrrole_E(5)">
233
+ <SMARTS>n2(-[#6]:1:[!#1]:[!#6&amp;!#1]:[!#1]:[#6]:1-[#1])c(c(-[#1])c(c2-[#6;X4])-[#1])-[#6;X4]</SMARTS>
234
+ </substructure>
235
+ <substructure name="(78) thio_urea_G(5)">
236
+ <SMARTS>c:1(:c:c:c:c:c:1)-[#7](-[#1])-[#6](=[#16])-[#7]-[#7](-[#1])-[#6]([#7;R])[#7;R]</SMARTS>
237
+ </substructure>
238
+ <substructure name="(79) anisol_A(5)">
239
+ <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>
240
+ </substructure>
241
+ <substructure name="(80) pyrrole_F(5)">
242
+ <SMARTS>n2(-[#6]:1:[#6](-[#6]#[#7]):[#6]:[#6]:[!#6&amp;!#1]:1)c(c(-[#1])c(c2)-[#1])-[#1]</SMARTS>
243
+ </substructure>
244
+ <substructure name="(81) dhp_amino_CN_D(5)">
245
+ <SMARTS>[#7](-[#1])(-[#1])-[#6]-2=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-c:1:c(:c:c:s:1)-[#8]-2</SMARTS>
246
+ </substructure>
247
+ <substructure name="(82) thiazole_amine_A(4)">
248
+ <SMARTS>[#7](-[#1])-c:1:n:c(:c:s:1)-c:2:c:n:c(-[#7](-[#1])-[#1]):s:2</SMARTS>
249
+ </substructure>
250
+ <substructure name="(83) het_6_imidate_A(4)">
251
+ <SMARTS>[#7]=[#6]-1-[#7](-[#1])-[#6](=[#6](-[#7]-[#1])-[#7]=[#7]-1)-[#7]-[#1]</SMARTS>
252
+ </substructure>
253
+ <substructure name="(84) anil_OC_no_alk_B(4)">
254
+ <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>
255
+ </substructure>
256
+ <substructure name="(85) styrene_C(4)">
257
+ <SMARTS>c:1:c:c-2:c(:c:c:1)-[#6]-[#16]-c3c(-[#6]-2=[#6])ccs3</SMARTS>
258
+ </substructure>
259
+ <substructure name="(86) azulene(4)">
260
+ <SMARTS>c:2:c:c:c:1:c(:c:c:c:1):c:c:2</SMARTS>
261
+ </substructure>
262
+ <substructure name="(87) furan_acid_A(4)">
263
+ <SMARTS>c:1(:c(:c(:c(:o:1)-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#8]-[#6]:[#6])-[#1])-[#6](=[#8])-[#8]-[#1]</SMARTS>
264
+ </substructure>
265
+ <substructure name="(88) cyano_pyridone_E(4)">
266
+ <SMARTS>[!#1]:[#6]-[#6]-1=[#6](-[#1])-[#6](=[#6](-[#6]#[#7])-[#6](=[#8])-[#7]-1-[#1])-[#6]:[#8]</SMARTS>
267
+ </substructure>
268
+ <substructure name="(89) anil_alk_thio(4)">
269
+ <SMARTS>[#6]-1-3=[#6](-[#6](-[#7]-c:2:c:c:c:c:c-1:2)(-[#6])-[#6])-[#16]-[#16]-[#6]-3=[!#1]</SMARTS>
270
+ </substructure>
271
+ <substructure name="(90) anil_di_alk_I(4)">
272
+ <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>
273
+ </substructure>
274
+ <substructure name="(91) het_thio_6_furan(4)">
275
+ <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>
276
+ </substructure>
277
+ <substructure name="(92) anil_di_alk_ene_B(4)">
278
+ <SMARTS>[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-[#6]-2=[#6]-c:1:c(:c:c:c:c:1)-[#6]-2(-[#1])-[#1]</SMARTS>
279
+ </substructure>
280
+ <substructure name="(93) imine_one_B(4)">
281
+ <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>
282
+ </substructure>
283
+ <substructure name="(94) anil_OC_alk_A(4)">
284
+ <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>
285
+ </substructure>
286
+ <substructure name="(95) ene_five_het_J(4)">
287
+ <SMARTS>[#16]=[#6]-1-[#7](-[#1])-[#6]=[#6]-[#6]-2=[#6]-1-[#6](=[#8])-[#8]-[#6]-2=[#6]-[#1]</SMARTS>
288
+ </substructure>
289
+ <substructure name="(96) pyrrole_G(4)">
290
+ <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>
291
+ </substructure>
292
+ <substructure name="(97) ene_five_het_K(4)">
293
+ <SMARTS>n1(-[#6])c(c(-[#1])c(c1-[#6](-[#1])=[#6]-2-[#6](=[#8])-[!#6&amp;!#1]-[#6]=,:[!#1]-2)-[#1])-[#1]</SMARTS>
294
+ </substructure>
295
+ <substructure name="(98) cyano_ene_amine_B(4)">
296
+ <SMARTS>[#6]=[#6]-[#6](-[#6]#[#7])(-[#6]#[#7])-[#6](-[#6]#[#7])=[#6]-[#7](-[#1])-[#1]</SMARTS>
297
+ </substructure>
298
+ <substructure name="(99) thio_ester_B(4)">
299
+ <SMARTS>[#6]:[#6]-[#6](=[#16;X1])-[#16;X2]-[#6](-[#1])-[$([#6](-[#1])-[#1]),$([#6]:[#6])]</SMARTS>
300
+ </substructure>
301
+ <substructure name="(100) ene_five_het_L(4)">
302
+ <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>
303
+ </substructure>
304
+ <substructure name="(101) hzone_thiophene_B(4)">
305
+ <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>
306
+ </substructure>
307
+ <substructure name="(102) dhp_amino_CN_E(4)">
308
+ <SMARTS>[#6](-[#1])(-[#1])-[#16;X2]-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](-[#6]#[#7])-[#6](=[#8])-[#7]-1</SMARTS>
309
+ </substructure>
310
+ <substructure name="(103) het_5_B(4)">
311
+ <SMARTS>[#7]-2(-c:1:c:c:c:c:c:1)-[#7]=[#6](-[#7](-[#1])-[#6]=[#8])-[#6](-[#1])(-[#1])-[#6]-2=[#8]</SMARTS>
312
+ </substructure>
313
+ <substructure name="(104) imine_imine_B(3)">
314
+ <SMARTS>[#6]:[#6]-[#6](-[#1])=[#6](-[#1])-[#6](-[#1])=[#7]-[#7]=[#6]</SMARTS>
315
+ </substructure>
316
+ <substructure name="(105) thiazole_amine_B(3)">
317
+ <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>
318
+ </substructure>
319
+ <substructure name="(106) imine_ene_one_A(3)">
320
+ <SMARTS>[#6]-2(-[#6]=[#7]-c:1:c:c:c:c:c:1-[#7]-2)=[#6](-[#1])-[#6]=[#8]</SMARTS>
321
+ </substructure>
322
+ <substructure name="(107) diazox_A(3)">
323
+ <SMARTS>[#8](-c:1:c:c:c:c:c:1)-c:3:c:c:2:n:o:n:c:2:c:c:3</SMARTS>
324
+ </substructure>
325
+ <substructure name="(108) ene_one_A(3)">
326
+ <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>
327
+ </substructure>
328
+ <substructure name="(109) anil_OC_no_alk_C(3)">
329
+ <SMARTS>[#7](-[#1])(-[#1])-c:1:c(:c:c:c:n:1)-[#8]-[#6](-[#1])(-[#1])-[#6]:[#6]</SMARTS>
330
+ </substructure>
331
+ <substructure name="(110) thiazol_SC_A(3)">
332
+ <SMARTS>[#6]-[#16;X2]-c:1:n:c(:c:s:1)-[#1]</SMARTS>
333
+ </substructure>
334
+ <substructure name="(111) het_666_B(3)">
335
+ <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>
336
+ </substructure>
337
+ <substructure name="(112) furan_A(3)">
338
+ <SMARTS>c:1(:c(:c(:c(:o:1)-[#6](-[#1])-[#1])-[#1])-[#1])-[#6](-[#1])(-[#8]-[#1])-[#6]#[#6]-[#6;X4]</SMARTS>
339
+ </substructure>
340
+ <substructure name="(113) colchicine_A(3)">
341
+ <SMARTS>[#6]-1(-[#6](=[#6]-[#6]=[#6]-[#6]=[#6]-1)-[#7]-[#1])=[#7]-[#6]</SMARTS>
342
+ </substructure>
343
+ <substructure name="(114) thiophene_C(3)">
344
+ <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>
345
+ </substructure>
346
+ <substructure name="(115) anil_OC_alk_B(3)">
347
+ <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>
348
+ </substructure>
349
+ <substructure name="(116) het_thio_66_A(3)">
350
+ <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>
351
+ </substructure>
352
+ <substructure name="(117) rhod_sat_B(3)">
353
+ <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>
354
+ </substructure>
355
+ <substructure name="(118) ene_rhod_I(3)">
356
+ <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>
357
+ </substructure>
358
+ <substructure name="(119) keto_thiophene(3)">
359
+ <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>
360
+ </substructure>
361
+ <substructure name="(120) imine_imine_C(3)">
362
+ <SMARTS>[#7](-[#6](-[#1])-[#1])(-[#6](-[#1])-[#1])-[#6](-[#1])=[#7]-[#6](-[#6](-[#1])-[#1])=[#7]-[#7](-[#6](-[#1])-[#1])-[#6]:[#6]</SMARTS>
363
+ </substructure>
364
+ <substructure name="(121) het_65_pyridone_A(3)">
365
+ <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>
366
+ </substructure>
367
+ <substructure name="(122) thiazole_amine_C(3)">
368
+ <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>
369
+ </substructure>
370
+ <substructure name="(123) het_thio_pyr_A(3)">
371
+ <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>
372
+ </substructure>
373
+ <substructure name="(124) melamine_A(3)">
374
+ <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]),$([#7;X3])]):c:c:c:c:4</SMARTS>
375
+ </substructure>
376
+ <substructure name="(125) anil_NH_alk_B(3)">
377
+ <SMARTS>[#7](-[#1])(-[#6]:1:[#6]:[#6]:[!#1]:[#6]:[#6]:1)-c:2:c:c:c(:c:c:2)-[#7](-[#1])-[#6]-[#1]</SMARTS>
378
+ </substructure>
379
+ <substructure name="(126) rhod_sat_C(3)">
380
+ <SMARTS>[#7]-2(-c:1:c:c:c:c:c:1)-[#6](=[#7]-[#6]=[#8])-[#16]-[#6](-[#1])(-[#1])-[#6]-2=[#8]</SMARTS>
381
+ </substructure>
382
+ <substructure name="(127) thiophene_amino_D(3)">
383
+ <SMARTS>[#6]=[#6]-[#6](=[#8])-[#7]-c:1:c(:c(:c(:s:1)-[#6](=[#8])-[#8])-[#6]-[#1])-[#6]#[#7]</SMARTS>
384
+ </substructure>
385
+ <substructure name="(128) anil_OC_alk_C(3)">
386
+ <SMARTS>[$([#1]),$([#6](-[#1])-[#1])]-[#8]-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#6](-[#1])(-[#1])-c:2:n:c:c:n:2</SMARTS>
387
+ </substructure>
388
+ <substructure name="(129) het_thio_65_A(3)">
389
+ <SMARTS>[#6](-[#1])(-[#1])-[#16;X2]-c3nc1c(n(nc1-[#6](-[#1])-[#1])-c:2:c:c:c:c:c:2)nn3</SMARTS>
390
+ </substructure>
391
+ <substructure name="(130) het_thio_656b(3)">
392
+ <SMARTS>[#6]-[#6](=[#8])-[#6](-[#1])(-[#1])-[#16;X2]-c:3:n:n:c:2:c:1:c(:c(:c(:c(:c:1:n(:c:2:n:3)-[#1])-[#1])-[#1])-[#1])-[#1]</SMARTS>
393
+ </substructure>
394
+ <substructure name="(131) thiazole_amine_D(3)">
395
+ <SMARTS>s:1:c(:[n+](-[#6](-[#1])-[#1]):c(:c:1-[#1])-[#6])-[#7](-[#1])-c:2:c:c:c:c:c:2[$([#6](-[#1])-[#1]),$([#6]:[#6])]</SMARTS>
396
+ </substructure>
397
+ <substructure name="(132) thio_urea_H(3)">
398
+ <SMARTS>[#6]-2(=[#16])-[#7](-[#6](-[#1])(-[#1])-c:1:c:c:c:o:1)-[#6](=[#7]-[#7]-2-[#1])-[#6]:[#6]</SMARTS>
399
+ </substructure>
400
+ <substructure name="(133) cyano_pyridone_F(3)">
401
+ <SMARTS>[#7]-2(-c:1:c:c:c:c:c:1)-[#6](=[#8])-[#6](=[#6]-[#6](=[#7]-2)-[#6]#[#7])-[#6]#[#7]</SMARTS>
402
+ </substructure>
403
+ <substructure name="(134) rhod_sat_D(3)">
404
+ <SMARTS>[#7]-2(-c:1:c:c:c:c:c:1)-[#6](=[#8])-[#16]-[#6](-[#1])(-[#6](-[#1])(-[#1])-[#6](=[#8])-[#7](-[#1])-[#6]:[#6])-[#6]-2=[#8]</SMARTS>
405
+ </substructure>
406
+ <substructure name="(135) ene_rhod_J(3)">
407
+ <SMARTS>[#6](-[#1])(-[#1])-[#7]-2-[#6](=[$([#16]),$([#7])])-[!#6&amp;!#1]-[#6](=[#6]-1-[#6](=[#6](-[#1])-[#6]:[#6]-[#7]-1-[#6](-[#1])-[#1])-[#1])-[#6]-2=[#8]</SMARTS>
408
+ </substructure>
409
+ <substructure name="(136) imine_phenol_A(3)">
410
+ <SMARTS>[#6]=[#7;!R]-c:1:c:c:c:c:c:1-[#8]-[#1]</SMARTS>
411
+ </substructure>
412
+ <substructure name="(137) thio_carbonate_B(3)">
413
+ <SMARTS>[#8]=[#6]-2-[#16]-c:1:c(:c(:c:c:c:1)-[#8]-[#6](-[#1])-[#1])-[#8]-2</SMARTS>
414
+ </substructure>
415
+ <substructure name="(138) het_thio_N_5A(3)">
416
+ <SMARTS>[#7]=[#6]-1-[#7]=[#6]-[#7]-[#16]-1</SMARTS>
417
+ </substructure>
418
+ <substructure name="(139) het_thio_N_65A(3)">
419
+ <SMARTS>[#7]-2-[#16]-[#6]-1=[#6](-[#6]:[#6]-[#7]-[#6]-1)-[#6]-2=[#16]</SMARTS>
420
+ </substructure>
421
+ <substructure name="(140) anil_di_alk_J(3)">
422
+ <SMARTS>[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6](-[#1])=[#7]-[#7]=[#6](-[#6])-[#6]:[#6])-[#1])-[#1]</SMARTS>
423
+ </substructure>
424
+ <substructure name="(141) pyrrole_H(3)">
425
+ <SMARTS>n1-2cccc1-[#6]=[#7](-[#6])-[#6]-[#6]-2</SMARTS>
426
+ </substructure>
427
+ <substructure name="(142) ene_cyano_D(3)">
428
+ <SMARTS>[#6](-[#6]#[#7])(-[#6]#[#7])=[#6](-[#16])-[#16]</SMARTS>
429
+ </substructure>
430
+ <substructure name="(143) cyano_cyano_B(3)">
431
+ <SMARTS>[#6]-1(-[#6]#[#7])(-[#6]#[#7])-[#6](-[#1])(-[#6](=[#8])-[#6])-[#6]-1-[#1]</SMARTS>
432
+ </substructure>
433
+ <substructure name="(144) ene_five_het_M(3)">
434
+ <SMARTS>[#6]-1=,:[#6]-[#6](-[#6](-[$([#8]),$([#16])]-1)=[#6]-[#6]=[#8])=[#8]</SMARTS>
435
+ </substructure>
436
+ <substructure name="(145) cyano_ene_amine_C(3)">
437
+ <SMARTS>[#6]:[#6]-[#6](=[#8])-[#7](-[#1])-[#6](=[#8])-[#6](-[#6]#[#7])=[#6](-[#1])-[#7](-[#1])-[#6]:[#6]</SMARTS>
438
+ </substructure>
439
+ <substructure name="(146) thio_urea_I(3)">
440
+ <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>
441
+ </substructure>
442
+ <substructure name="(147) dhp_amino_CN_F(3)">
443
+ <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>
444
+ </substructure>
445
+ <substructure name="(148) anthranil_acid_B(3)">
446
+ <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>
447
+ </substructure>
448
+ <substructure name="(149) diazox_B(3)">
449
+ <SMARTS>[Cl]-c:2:c:c:1:n:o:n:c:1:c:c:2</SMARTS>
450
+ </substructure>
451
+ <substructure name="(150) thio_aldehyd_A(3)">
452
+ <SMARTS>[#6]-[#6](=[#16])-[#1]</SMARTS>
453
+ </substructure>
454
+ <substructure name="(151) thio_amide_B(2)">
455
+ <SMARTS>[#6;X4]-[#7](-[#1])-[#6](-[#6]:[#6])=[#6](-[#1])-[#6](=[#16])-[#7](-[#1])-c:1:c:c:c:c:c:1</SMARTS>
456
+ </substructure>
457
+ <substructure name="(152) imidazole_B(2)">
458
+ <SMARTS>[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#16]-[#6](-[#1])(-[#1])-c1cn(cn1)-[#1]</SMARTS>
459
+ </substructure>
460
+ <substructure name="(153) thiazole_amine_E(2)">
461
+ <SMARTS>[#8]=[#6]-[#7](-[#1])-c:1:c(-[#6]:[#6]):n:c(-[#6](-[#1])(-[#1])-[#6]#[#7]):s:1</SMARTS>
462
+ </substructure>
463
+ <substructure name="(154) thiazole_amine_F(2)">
464
+ <SMARTS>[#6](-[#1])-[#7](-[#1])-c:1:n:c(:c:s:1)-c2cnc3n2ccs3</SMARTS>
465
+ </substructure>
466
+ <substructure name="(155) thio_ester_C(2)">
467
+ <SMARTS>[#7]-1-[#6](=[#8])-[#6](=[#6](-[#6])-[#16]-[#6]-1=[#16])-[#1]</SMARTS>
468
+ </substructure>
469
+ <substructure name="(156) ene_one_B(2)">
470
+ <SMARTS>[#6](-[#16])(-[#7])=[#6](-[#1])-[#6]=[#6](-[#1])-[#6]=[#8]</SMARTS>
471
+ </substructure>
472
+ <substructure name="(157) quinone_C(2)">
473
+ <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>
474
+ </substructure>
475
+ <substructure name="(158) keto_naphthol_A(2)">
476
+ <SMARTS>c:1:2:c:c:c:c(:c:1:c(:c:c:c:2)-[$([#8]-[#1]),$([#7](-[#1])-[#1])])-[#6](-[#6])=[#8]</SMARTS>
477
+ </substructure>
478
+ <substructure name="(159) thio_amide_C(2)">
479
+ <SMARTS>[#6](-[#1])(-c:1:c:c:c:c:c:1)(-c:2:c:c:c:c:c:2)-[#6](=[#16])-[#7]-[#1]</SMARTS>
480
+ </substructure>
481
+ <substructure name="(160) phthalimide_misc(2)">
482
+ <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>
483
+ </substructure>
484
+ <substructure name="(161) sulfonamide_D(2)">
485
+ <SMARTS>c:1:c:c(:c:c:c:1-[#7](-[#1])-[#16](=[#8])=[#8])-[#7](-[#1])-[#16](=[#8])=[#8]</SMARTS>
486
+ </substructure>
487
+ <substructure name="(162) anil_NH_alk_C(2)">
488
+ <SMARTS>[#6](-[#1])-[#7](-[#1])-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#6]-[#1]</SMARTS>
489
+ </substructure>
490
+ <substructure name="(163) het_65_E(2)">
491
+ <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>
492
+ </substructure>
493
+ <substructure name="(164) hzide_naphth(2)">
494
+ <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>
495
+ </substructure>
496
+ <substructure name="(165) anisol_B(2)">
497
+ <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>
498
+ </substructure>
499
+ <substructure name="(166) thio_carbam_ene(2)">
500
+ <SMARTS>[#6]-1=[#6]-[#7]-[#6](-[#16]-[#6;X4]-1)=[#16]</SMARTS>
501
+ </substructure>
502
+ <substructure name="(167) thio_amide_D(2)">
503
+ <SMARTS>[#6](-[#7](-[#6]-[#1])-[#6]-[#1]):[#6]-[#7](-[#1])-[#6](=[#16])-[#6]-[#1]</SMARTS>
504
+ </substructure>
505
+ <substructure name="(168) het_65_Da(2)">
506
+ <SMARTS>n2nc(c1cccc1c2-[#6])-[#6]</SMARTS>
507
+ </substructure>
508
+ <substructure name="(169) thiophene_D(2)">
509
+ <SMARTS>s:1:c(:c(-[#1]):c(:c:1-[#6](=[#8])-[#7](-[#1])-[#7]-[#1])-[#8]-[#6](-[#1])-[#1])-[#1]</SMARTS>
510
+ </substructure>
511
+ <substructure name="(170) het_thio_6_ene(2)">
512
+ <SMARTS>[#6]-1:[#6]-[#7]=[#6]-[#6](=[#6]-[#7]-[#6])-[#16]-1</SMARTS>
513
+ </substructure>
514
+ <substructure name="(171) cyano_keto_A(2)">
515
+ <SMARTS>[#6](-[#1])(-[#1])-[#6](-[#1])(-[#6]#[#7])-[#6](=[#8])-[#6]</SMARTS>
516
+ </substructure>
517
+ <substructure name="(172) anthranil_acid_C(2)">
518
+ <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>
519
+ </substructure>
520
+ <substructure name="(173) naphth_amino_C(2)">
521
+ <SMARTS>c:2:c:1:c:c:c:c-3:c:1:c(:c:c:2)-[#7](-[#7]=[#6]-3)-[#1]</SMARTS>
522
+ </substructure>
523
+ <substructure name="(174) naphth_amino_D(2)">
524
+ <SMARTS>c:2:c:1:c:c:c:c-3:c:1:c(:c:c:2)-[#7]-[#7]=[#7]-3</SMARTS>
525
+ </substructure>
526
+ <substructure name="(175) thiazole_amine_G(2)">
527
+ <SMARTS>c1csc(n1)-[#7]-[#7]-[#16](=[#8])=[#8]</SMARTS>
528
+ </substructure>
529
+ <substructure name="(176) het_66_B(2)">
530
+ <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>
531
+ </substructure>
532
+ <substructure name="(177) coumarin_A(2)">
533
+ <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>
534
+ </substructure>
535
+ <substructure name="(178) anthranil_acid_D(2)">
536
+ <SMARTS>c:12:c(:c:c:c:n:1)c(c(-[#6](=[#8])~[#8;X1])s2)-[#7](-[#1])-[#1]</SMARTS>
537
+ </substructure>
538
+ <substructure name="(179) het_66_C(2)">
539
+ <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>
540
+ </substructure>
541
+ <substructure name="(180) thiophene_amino_E(2)">
542
+ <SMARTS>c1csc(c1-[#7](-[#1])-[#1])-[#6](-[#1])=[#6](-[#1])-c2cccs2</SMARTS>
543
+ </substructure>
544
+ <substructure name="(181) het_6666_A(2)">
545
+ <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>
546
+ </substructure>
547
+ <substructure name="(182) sulfonamide_E(2)">
548
+ <SMARTS>[#6]:[#6]-[#7](-[#1])-[#16](=[#8])(=[#8])-[#7](-[#1])-[#6]:[#6]</SMARTS>
549
+ </substructure>
550
+ <substructure name="(183) anil_di_alk_K(2)">
551
+ <SMARTS>c:1:c:c(:c:c:c:1-[#7](-[#1])-[#1])-[#7](-[#6;X3])-[#6;X3]</SMARTS>
552
+ </substructure>
553
+ <substructure name="(184) het_5_C(2)">
554
+ <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]),$([#6](=[#16])-[#6]:[#6]:[#6]:[#6]:[#6]:[#6])]</SMARTS>
555
+ </substructure>
556
+ <substructure name="(185) ene_six_het_B(2)">
557
+ <SMARTS>c:1:c(:c:c:c:c:1)-[#6](=[#8])-[#6](-[#1])=[#6]-3-[#6](=[#8])-[#7](-[#1])-[#6](=[#8])-[#6](=[#6](-[#1])-c:2:c:c:c:c:c:2)-[#7]-3-[#1]</SMARTS>
558
+ </substructure>
559
+ <substructure name="(186) steroid_A(2)">
560
+ <SMARTS>[#8]=[#6]-4-[#6]-[#6]-[#6]-3-[#6]-2-[#6](=[#8])-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-1-[#6]-2-[#6]-[#6]-[#6]-3=[#6]-4</SMARTS>
561
+ </substructure>
562
+ <substructure name="(187) het_565_A(2)">
563
+ <SMARTS>c:1:2:c:3:c(:c(-[#8]-[#1]):c(:c:1:c(:c:n:2-[#6])-[#6]=[#8])-[#1]):n:c:n:3</SMARTS>
564
+ </substructure>
565
+ <substructure name="(188) thio_imine_ium(2)">
566
+ <SMARTS>[#6;X4]-[#7+](-[#6;X4]-[#8]-[#1])=[#6]-[#16]-[#6]-[#1]</SMARTS>
567
+ </substructure>
568
+ <substructure name="(189) anthranil_acid_E(2)">
569
+ <SMARTS>[#6]-3(=[#8])-[#6](=[#6](-[#1])-[#7](-[#1])-c:1:c:c:c:c:c:1-[#6](=[#8])-[#8]-[#1])-[#7]=[#6](-c:2:c:c:c:c:c:2)-[#8]-3</SMARTS>
570
+ </substructure>
571
+ <substructure name="(190) hzone_furan_B(2)">
572
+ <SMARTS>c:1(:c(:c(:c(:o:1)-[$([#1]),$([#6](-[#1])-[#1])])-[#1])-[#1])-[#6](-[$([#1]),$([#6](-[#1])-[#1])])=[#7]-[#7](-[#1])-c:2:c:c:n:c:c:2</SMARTS>
573
+ </substructure>
574
+ <substructure name="(191) thiophene_E(2)">
575
+ <SMARTS>c:1(:c(:c(:c(:s:1)-[$([#1]),$([#6](-[#1])-[#1])])-[#1])-[#1])-[#6](-[$([#1]),$([#6](-[#1])-[#1])])-[#6](=[#8])-[#7](-[#1])-c:2:n:c:c:s:2</SMARTS>
576
+ </substructure>
577
+ <substructure name="(192) ene_misc_B(2)">
578
+ <SMARTS>[#6]:[#6]-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#6]=[#8])-[#7]-2-[#6](=[#8])-[#6]-1(-[#1])-[#6](-[#1])(-[#1])-[#6]=[#6]-[#6](-[#1])(-[#1])-[#6]-1(-[#1])-[#6]-2=[#8]</SMARTS>
579
+ </substructure>
580
+ <substructure name="(193) het_thio_5_B(2)">
581
+ <SMARTS>[#6]-1(-[#6]=[#8])(-[#6]:[#6])-[#16;X2]-[#6]=[#7]-[#7]-1-[#1]</SMARTS>
582
+ </substructure>
583
+ <substructure name="(194) thiophene_amino_F(2)">
584
+ <SMARTS>[#7](-[#1])(-[#1])-c:1:c(:c(:c(:s:1)-[#7](-[#1])-[#6](=[#8])-c:2:c:c:c:c:c:2)-[#6]#[#7])-[#6]:3:[!#1]:[!#1]:[!#1]:[!#1]:[!#1]:3</SMARTS>
585
+ </substructure>
586
+ <substructure name="(195) anil_OC_alk_D(2)">
587
+ <SMARTS>[#6](-[#1])(-[#1])-[#8]-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#7](-[#1])-[#6](-[#1])(-[#1])-c:2:c:c:c:c:c:2-[$([#6](-[#1])-[#1]),$([#8]-[#6](-[#1])-[#1])]</SMARTS>
588
+ </substructure>
589
+ <substructure name="(196) tert_butyl_A(2)">
590
+ <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>
591
+ </substructure>
592
+ <substructure name="(197) thio_urea_J(2)">
593
+ <SMARTS>c:1(:c(:o:c:c:1)-[#6]-[#1])-[#6]=[#7]-[#7](-[#1])-[#6](=[#16])-[#7]-[#1]</SMARTS>
594
+ </substructure>
595
+ <substructure name="(198) het_thio_65_B(2)">
596
+ <SMARTS>[#7](-[#1])-c1nc(nc2nnc(n12)-[#16]-[#6])-[#7](-[#1])-[#6]</SMARTS>
597
+ </substructure>
598
+ <substructure name="(199) coumarin_B(2)">
599
+ <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>
600
+ </substructure>
601
+ <substructure name="(200) thio_urea_K(2)">
602
+ <SMARTS>[#6]-2(=[#16])-[#7]-1-[#6]:[#6]-[#7]=[#7]-[#6]-1=[#7]-[#7]-2-[#1]</SMARTS>
603
+ </substructure>
604
+ <substructure name="(201) thiophene_amino_G(2)">
605
+ <SMARTS>[#6]:[#6]:[#6]:[#6]:[#6]:[#6]-c:1:c:c(:c(:s:1)-[#7](-[#1])-[#6](=[#8])-[#6])-[#6](=[#8])-[#8]-[#1]</SMARTS>
606
+ </substructure>
607
+ <substructure name="(202) anil_NH_alk_D(2)">
608
+ <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>
609
+ </substructure>
610
+ <substructure name="(203) het_thio_5_C(2)">
611
+ <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>
612
+ </substructure>
613
+ <substructure name="(204) thio_keto_het(2)">
614
+ <SMARTS>[#16]=[#6]-c:1:c:c:c:2:c:c:c:c:n:1:2</SMARTS>
615
+ </substructure>
616
+ <substructure name="(205) het_thio_N_5B(2)">
617
+ <SMARTS>[#6]~1~[#6](~[#7]~[#7]~[#6](~[#6](-[#1])-[#1])~[#6](-[#1])-[#1])~[#7]~[#16]~[#6]~1</SMARTS>
618
+ </substructure>
619
+ <substructure name="(206) quinone_D(2)">
620
+ <SMARTS>[#6]-1(-[#6]=,:[#6]-[#6]=,:[#6]-[#6]-1=[!#6&amp;!#1])=[!#6&amp;!#1]</SMARTS>
621
+ </substructure>
622
+ <substructure name="(207) anil_di_alk_furan_B(2)">
623
+ <SMARTS>[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:1:c(-[#1]):c(:c(:o:1)-[#6](-[#1])=[#6]-[#6]#[#7])-[#1]</SMARTS>
624
+ </substructure>
625
+ <substructure name="(208) ene_six_het_C(2)">
626
+ <SMARTS>[#8]=[#6]-1-[#6]:[#6]-[#6](-[#1])(-[#1])-[#7]-[#6]-1=[#6]-[#1]</SMARTS>
627
+ </substructure>
628
+ <substructure name="(209) het_55_A(2)">
629
+ <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>
630
+ </substructure>
631
+ <substructure name="(210) het_thio_65_C(2)">
632
+ <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>
633
+ </substructure>
634
+ <substructure name="(211) hydroquin_A(2)">
635
+ <SMARTS>c:1(:c:c(:c(:c:c:1)-[#8]-[#1])-[#6](=!@[#6]-[#7])-[#6]=[#8])-[#8]-[#1]</SMARTS>
636
+ </substructure>
637
+ <substructure name="(212) anthranil_acid_F(2)">
638
+ <SMARTS>c:1(:c:c(:c(:c:c:1)-[#7](-[#1])-[#6](=[#8])-[#6]:[#6])-[#6](=[#8])-[#8]-[#1])-[#8]-[#1]</SMARTS>
639
+ </substructure>
640
+ <substructure name="(213) pyrrole_I(2)">
641
+ <SMARTS>n2(-[#6](-[#1])-[#1])c-1c(-[#6]:[#6]-[#6]-1=[#8])cc2-[#6](-[#1])-[#1]</SMARTS>
642
+ </substructure>
643
+ <substructure name="(214) thiophene_amino_H(2)">
644
+ <SMARTS>[#6](-[#1])-[#7](-[#1])-c:1:c(:c(:c(:s:1)-[#6]-[#1])-[#6]-[#1])-[#6](=[#8])-[#7](-[#1])-[#6]:[#6]</SMARTS>
645
+ </substructure>
646
+ <substructure name="(215) imine_one_fives_C(2)">
647
+ <SMARTS>[#6]:[#6]-[#7;!R]=[#6]-2-[#6](=[!#6&amp;!#1])-c:1:c:c:c:c:c:1-[#7]-2</SMARTS>
648
+ </substructure>
649
+ <substructure name="(216) keto_phenone_zone_A(2)">
650
+ <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>
651
+ </substructure>
652
+ <substructure name="(217) dyes7A(2)">
653
+ <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>
654
+ </substructure>
655
+ <substructure name="(218) het_pyridiniums_B(2)">
656
+ <SMARTS>[#6]:1:2:[!#1]:[#7+](:[!#1]:[#6](:[!#1]:1:[#6]:[#6]:[#6]:[#6]:2)-[*])~[#6]:[#6]</SMARTS>
657
+ </substructure>
658
+ <substructure name="(219) het_5_D(2)">
659
+ <SMARTS>[#7]-2(-c:1:c:c:c:c:c:1)-[#7]=[#6](-[#6](-[#1])-[#1])-[#6](-[#1])(-[#16]-[#6])-[#6]-2=[#8]</SMARTS>
660
+ </substructure>
661
+ <substructure name="(220) thiazole_amine_H(1)">
662
+ <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>
663
+ </substructure>
664
+ <substructure name="(221) thiazole_amine_I(1)">
665
+ <SMARTS>[#6](-[#1])(-[#1])-[#7](-[#1])-[#6]=[#7]-[#7](-[#1])-c1nc(c(-[#1])s1)-[#6]:[#6]</SMARTS>
666
+ </substructure>
667
+ <substructure name="(222) het_thio_N_5C(1)">
668
+ <SMARTS>[#6]:[#6]-[#7](-[#1])-[#6](=[#8])-c1c(snn1)-[#7](-[#1])-[#6]:[#6]</SMARTS>
669
+ </substructure>
670
+ <substructure name="(223) sulfonamide_F(1)">
671
+ <SMARTS>[#8]=[#16](=[#8])(-[#6]:[#6])-[#7](-[#1])-c1nc(cs1)-[#6]:[#6]</SMARTS>
672
+ </substructure>
673
+ <substructure name="(224) thiazole_amine_J(1)">
674
+ <SMARTS>[#8]=[#16](=[#8])(-[#6]:[#6])-[#7](-[#1])-[#7](-[#1])-c1nc(cs1)-[#6]:[#6]</SMARTS>
675
+ </substructure>
676
+ <substructure name="(225) het_65_F(1)">
677
+ <SMARTS>s2c:1:n:c:n:c(:c:1c(c2-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#7]-[#7]=[#6]-c3ccco3</SMARTS>
678
+ </substructure>
679
+ <substructure name="(226) keto_keto_beta_E(1)">
680
+ <SMARTS>[#6](=[#8])-[#6](-[#1])=[#6](-[#8]-[#1])-[#6](-[#8]-[#1])=[#6](-[#1])-[#6](=[#8])-[#6]</SMARTS>
681
+ </substructure>
682
+ <substructure name="(227) ene_five_one_B(1)">
683
+ <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>
684
+ </substructure>
685
+ <substructure name="(228) keto_keto_beta_zone(1)">
686
+ <SMARTS>[#6]:[#6]-[#7](-[#1])-[#7]=[#6](-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](-[#6](-[#1])-[#1])=[#7]-[#7](-[#1])-[#6]:[#6]</SMARTS>
687
+ </substructure>
688
+ <substructure name="(229) thio_urea_L(1)">
689
+ <SMARTS>[#6;X4]-[#16;X2]-[#6](=[#7]-[!#1]:[!#1]:[!#1]:[!#1])-[#7](-[#1])-[#7]=[#6]</SMARTS>
690
+ </substructure>
691
+ <substructure name="(230) het_thio_urea_ene(1)">
692
+ <SMARTS>[#6]-1(=[#7]-[#7](-[#6](-[#16]-1)=[#6](-[#1])-[#6]:[#6])-[#6]:[#6])-[#6]=[#8]</SMARTS>
693
+ </substructure>
694
+ <substructure name="(231) cyano_amino_het_A(1)">
695
+ <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>
696
+ </substructure>
697
+ <substructure name="(232) tetrazole_hzide(1)">
698
+ <SMARTS>[!#1]:1:[!#1]:[!#1]:[!#1](:[!#1]:[!#1]:1)-[#6](-[#1])=[#6](-[#1])-[#6](-[#7](-[#1])-[#7](-[#1])-c2nnnn2-[#6])=[#8]</SMARTS>
699
+ </substructure>
700
+ <substructure name="(233) imine_naphthol_A(1)">
701
+ <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>
702
+ </substructure>
703
+ <substructure name="(234) misc_anisole_A(1)">
704
+ <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>
705
+ </substructure>
706
+ <substructure name="(235) het_thio_665(1)">
707
+ <SMARTS>c:1:c:c-2:c(:c:c:1)-[#16]-c3c(-[#7]-2)cc(s3)-[#6](-[#1])-[#1]</SMARTS>
708
+ </substructure>
709
+ <substructure name="(236) anil_di_alk_L(1)">
710
+ <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>
711
+ </substructure>
712
+ <substructure name="(237) colchicine_B(1)">
713
+ <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>
714
+ </substructure>
715
+ <substructure name="(238) misc_aminoacid_A(1)">
716
+ <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>
717
+ </substructure>
718
+ <substructure name="(239) imidazole_amino_A(1)">
719
+ <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>
720
+ </substructure>
721
+ <substructure name="(240) phenol_sulfite_A(1)">
722
+ <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>
723
+ </substructure>
724
+ <substructure name="(241) het_66_D(1)">
725
+ <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>
726
+ </substructure>
727
+ <substructure name="(242) misc_anisole_B(1)">
728
+ <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>
729
+ </substructure>
730
+ <substructure name="(243) tetrazole_A(1)">
731
+ <SMARTS>[#6](-[#1])(-[#1])-c1nnnn1-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#8]-[#6](-[#1])(-[#1])-[#1])-[#1])-[#1]</SMARTS>
732
+ </substructure>
733
+ <substructure name="(244) het_65_G(1)">
734
+ <SMARTS>[#6]-2(=[#7]-c1c(c(nn1-[#6](-[#6]-2(-[#1])-[#1])=[#8])-[#7](-[#1])-[#1])-[#7](-[#1])-[#1])-[#6]</SMARTS>
735
+ </substructure>
736
+ <substructure name="(245) misc_trityl_A(1)">
737
+ <SMARTS>[#6](-[#6]:[#6])(-[#6]:[#6])(-[#6]:[#6])-[#16]-[#6]:[#6]-[#6](=[#8])-[#8]-[#1]</SMARTS>
738
+ </substructure>
739
+ <substructure name="(246) misc_pyridine_OC(1)">
740
+ <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>
741
+ </substructure>
742
+ <substructure name="(247) het_6_hydropyridone(1)">
743
+ <SMARTS>[#7]-1=[#6](-[#7](-[#6](-[#6](-[#6]-1(-[#1])-[#6]:[#6])(-[#1])-[#1])=[#8])-[#1])-[#7]-[#1]</SMARTS>
744
+ </substructure>
745
+ <substructure name="(248) misc_stilbene(1)">
746
+ <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>
747
+ </substructure>
748
+ <substructure name="(249) misc_imidazole(1)">
749
+ <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>
750
+ </substructure>
751
+ <substructure name="(250) anil_NH_no_alk_A(1)">
752
+ <SMARTS>n:1:c(:c(:c(:c(:c:1-[#1])-[#7](-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#6]:[#6]</SMARTS>
753
+ </substructure>
754
+ <substructure name="(251) het_6_imidate_B(1)">
755
+ <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>
756
+ </substructure>
757
+ <substructure name="(252) anil_alk_B(1)">
758
+ <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>
759
+ </substructure>
760
+ <substructure name="(253) styrene_anil_A(1)">
761
+ <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>
762
+ </substructure>
763
+ <substructure name="(254) misc_aminal_acid(1)">
764
+ <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>
765
+ </substructure>
766
+ <substructure name="(255) anil_no_alk_D(1)">
767
+ <SMARTS>n:1:c(:c(:c(:c(:c:1-[#7](-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#6](-[#1])-[#1])-[#7](-[#1])-[#1]</SMARTS>
768
+ </substructure>
769
+ <substructure name="(256) anil_alk_C(1)">
770
+ <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>
771
+ </substructure>
772
+ <substructure name="(257) misc_anisole_C(1)">
773
+ <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>
774
+ </substructure>
775
+ <substructure name="(258) het_465_misc(1)">
776
+ <SMARTS>c:1-2:c:c-3:c(:c:c:1-[#8]-[#6]-[#8]-2)-[#6]-[#6]-3</SMARTS>
777
+ </substructure>
778
+ <substructure name="(259) anthranil_acid_G(1)">
779
+ <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>
780
+ </substructure>
781
+ <substructure name="(260) anil_di_alk_M(1)">
782
+ <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>
783
+ </substructure>
784
+ <substructure name="(261) anthranil_acid_H(1)">
785
+ <SMARTS>c:1:c(:c2:c(:c:c:1)c(c(n2-[#1])-[#6]:[#6])-[#6]:[#6])-[#6](=[#8])-[#8]-[#1]</SMARTS>
786
+ </substructure>
787
+ <substructure name="(262) thio_urea_M(1)">
788
+ <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>
789
+ </substructure>
790
+ <substructure name="(263) thiazole_amine_K(1)">
791
+ <SMARTS>n:1:c3:c(:c:c2:c:1nc(s2)-[#7])sc(n3)-[#7]</SMARTS>
792
+ </substructure>
793
+ <substructure name="(264) het_thio_5_imine_A(1)">
794
+ <SMARTS>[#7]=[#6]-1-[#16]-[#6](=[#7])-[#7]=[#6]-1</SMARTS>
795
+ </substructure>
796
+ <substructure name="(265) thio_amide_E(1)">
797
+ <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>
798
+ </substructure>
799
+ <substructure name="(266) het_thio_676_B(1)">
800
+ <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>
801
+ </substructure>
802
+ <substructure name="(267) sulfonamide_G(1)">
803
+ <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>
804
+ </substructure>
805
+ <substructure name="(268) thio_thiomorph_Z(1)">
806
+ <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>
807
+ </substructure>
808
+ <substructure name="(269) naphth_ene_one_A(1)">
809
+ <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>
810
+ </substructure>
811
+ <substructure name="(270) naphth_ene_one_B(1)">
812
+ <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>
813
+ </substructure>
814
+ <substructure name="(271) amino_acridine_A(1)">
815
+ <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>
816
+ </substructure>
817
+ <substructure name="(272) keto_phenone_B(1)">
818
+ <SMARTS>c:1:c-3:c(:c:c:c:1)-[#6]-2=[#7]-[!#1]=[#6]-[#6]-[#6]-2-[#6]-3=[#8]</SMARTS>
819
+ </substructure>
820
+ <substructure name="(273) hzone_acid_A(1)">
821
+ <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>
822
+ </substructure>
823
+ <substructure name="(274) sulfonamide_H(1)">
824
+ <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>
825
+ </substructure>
826
+ <substructure name="(275) het_565_indole(1)">
827
+ <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>
828
+ </substructure>
829
+ <substructure name="(276) pyrrole_J(1)">
830
+ <SMARTS>c1(c-2c(c(n1-[#6](-[#8])=[#8])-[#6](-[#1])-[#1])-[#16]-[#6](-[#1])(-[#1])-[#16]-2)-[#6](-[#1])-[#1]</SMARTS>
831
+ </substructure>
832
+ <substructure name="(277) pyrazole_amino_B(1)">
833
+ <SMARTS>s1ccnc1-c2c(n(nc2-[#1])-[#1])-[#7](-[#1])-[#1]</SMARTS>
834
+ </substructure>
835
+ <substructure name="(278) pyrrole_K(1)">
836
+ <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>
837
+ </substructure>
838
+ <substructure name="(279) anthranil_acid_I(1)">
839
+ <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>
840
+ </substructure>
841
+ <substructure name="(280) thio_amide_F(1)">
842
+ <SMARTS>[!#1]:[#6]-[#6](=[#16])-[#7](-[#1])-[#7](-[#1])-[#6]:[!#1]</SMARTS>
843
+ </substructure>
844
+ <substructure name="(281) ene_one_C(1)">
845
+ <SMARTS>[#6]-1(=[#8])-[#6](-[#6](-[#6]#[#7])=[#6](-[#1])-[#7])-[#6](-[#7])-[#6]=[#6]-1</SMARTS>
846
+ </substructure>
847
+ <substructure name="(282) het_65_H(1)">
848
+ <SMARTS>c2(c-1n(-[#6](-[#6]=[#6]-[#7]-1)=[#8])nc2-c3cccn3)-[#6]#[#7]</SMARTS>
849
+ </substructure>
850
+ <substructure name="(283) cyano_imine_D(1)">
851
+ <SMARTS>[#8]=[#6]-1-[#6](=[#7]-[#7]-[#6]-[#6]-1)-[#6]#[#7]</SMARTS>
852
+ </substructure>
853
+ <substructure name="(284) cyano_misc_A(1)">
854
+ <SMARTS>c:2(:c:1:c:c:c:c:c:1:n:n:c:2)-[#6](-[#6]:[#6])-[#6]#[#7]</SMARTS>
855
+ </substructure>
856
+ <substructure name="(285) ene_misc_C(1)">
857
+ <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>
858
+ </substructure>
859
+ <substructure name="(286) het_66_E(1)">
860
+ <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>
861
+ </substructure>
862
+ <substructure name="(287) keto_keto_beta_F(1)">
863
+ <SMARTS>[#6](-[#1])(-[#1])-[#6](-[#8]-[#1])=[#6](-[#6](=[#8])-[#6](-[#1])-[#1])-[#6](-[#1])-[#6]#[#6]</SMARTS>
864
+ </substructure>
865
+ <substructure name="(288) misc_naphthimidazole(1)">
866
+ <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>
867
+ </substructure>
868
+ <substructure name="(289) naphth_ene_one_C(1)">
869
+ <SMARTS>c:2(:c:1:c:c:c:c-3:c:1:c(:c:c:2)-[#6]=[#6]-[#6]-3=[#7])-[#7]</SMARTS>
870
+ </substructure>
871
+ <substructure name="(290) keto_phenone_C(1)">
872
+ <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>
873
+ </substructure>
874
+ <substructure name="(291) coumarin_C(1)">
875
+ <SMARTS>[#6]-2(-[#6]=[#7]-c:1:c:c(:c:c:c:1-[#8]-2)-[Cl])=[#8]</SMARTS>
876
+ </substructure>
877
+ <substructure name="(292) thio_est_cyano_A(1)">
878
+ <SMARTS>[#6]-1=[#6]-[#7](-[#6](-c:2:c-1:c:c:c:c:2)(-[#6]#[#7])-[#6](=[#16])-[#16])-[#6]=[#8]</SMARTS>
879
+ </substructure>
880
+ <substructure name="(293) het_65_imidazole(1)">
881
+ <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>
882
+ </substructure>
883
+ <substructure name="(294) anthranil_acid_J(1)">
884
+ <SMARTS>[#7](-[#1])(-[#6]:[#6])-c:1:c(-[#6](=[#8])-[#8]-[#1]):c:c:c(:n:1)-[#6]:[#6]</SMARTS>
885
+ </substructure>
886
+ <substructure name="(295) colchicine_het(1)">
887
+ <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>
888
+ </substructure>
889
+ <substructure name="(296) ene_misc_D(1)">
890
+ <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>
891
+ </substructure>
892
+ <substructure name="(297) indole_3yl_alk_B(1)">
893
+ <SMARTS>c:12:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])c(c(-[#6]:[#6])n2-!@[#6]:[#6])-[#6](-[#1])-[#1]</SMARTS>
894
+ </substructure>
895
+ <substructure name="(298) anil_OH_no_alk_A(1)">
896
+ <SMARTS>[#7](-[#1])(-[#1])-c:1:c:c:c(:c:c:1-[#8]-[#1])-[#16](=[#8])(=[#8])-[#8]-[#1]</SMARTS>
897
+ </substructure>
898
+ <substructure name="(299) thiazole_amine_L(1)">
899
+ <SMARTS>s:1:c:c:c(:c:1-[#1])-c:2:c:s:c(:n:2)-[#7](-[#1])-[#1]</SMARTS>
900
+ </substructure>
901
+ <substructure name="(300) pyrazole_amino_A(1)">
902
+ <SMARTS>c1c(-[#7](-[#1])-[#1])nnc1-c2c(-[#6](-[#1])-[#1])oc(c2-[#1])-[#1]</SMARTS>
903
+ </substructure>
904
+ <substructure name="(301) het_thio_N_5D(1)">
905
+ <SMARTS>n1nscc1-c2nc(no2)-[#6]:[#6]</SMARTS>
906
+ </substructure>
907
+ <substructure name="(302) anil_alk_indane(1)">
908
+ <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>
909
+ </substructure>
910
+ <substructure name="(303) anil_di_alk_N(1)">
911
+ <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>
912
+ </substructure>
913
+ <substructure name="(304) het_666_C(1)">
914
+ <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>
915
+ </substructure>
916
+ <substructure name="(305) ene_one_D(1)">
917
+ <SMARTS>[#6](-[#8]-[#1]):[#6]-[#6](=[#8])-[#6](-[#1])=[#6](-[#6])-[#6]</SMARTS>
918
+ </substructure>
919
+ <substructure name="(306) anil_di_alk_indol(1)">
920
+ <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>
921
+ </substructure>
922
+ <substructure name="(307) anil_no_alk_indol_A(1)">
923
+ <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>
924
+ </substructure>
925
+ <substructure name="(308) dhp_amino_CN_G(1)">
926
+ <SMARTS>[#16;X2]-1-[#6]=[#6](-[#6]#[#7])-[#6](-[#6])(-[#6]=[#8])-[#6](=[#6]-1-[#7](-[#1])-[#1])-[$([#6]=[#8]),$([#6]#[#7])]</SMARTS>
927
+ </substructure>
928
+ <substructure name="(309) anil_di_alk_dhp(1)">
929
+ <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>
930
+ </substructure>
931
+ <substructure name="(310) anthranil_amide_A(1)">
932
+ <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>
933
+ </substructure>
934
+ <substructure name="(311) hzone_anthran_Z(1)">
935
+ <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>
936
+ </substructure>
937
+ <substructure name="(312) ene_one_amide_A(1)">
938
+ <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>
939
+ </substructure>
940
+ <substructure name="(313) het_76_A(1)">
941
+ <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>
942
+ </substructure>
943
+ <substructure name="(314) thio_urea_N(1)">
944
+ <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>
945
+ </substructure>
946
+ <substructure name="(315) anil_di_alk_coum(1)">
947
+ <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>
948
+ </substructure>
949
+ <substructure name="(316) ene_one_amide_B(1)">
950
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951
+ </substructure>
952
+ <substructure name="(317) het_thio_656c(1)">
953
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954
+ </substructure>
955
+ <substructure name="(318) het_5_ene(1)">
956
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957
+ </substructure>
958
+ <substructure name="(319) thio_imide_A(1)">
959
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960
+ </substructure>
961
+ <substructure name="(320) dhp_amidine_A(1)">
962
+ <SMARTS>[#7]-1(-[#1])-[#7]=[#6](-[#7]-[#1])-[#16]-[#6](=[#6]-1-[#6]:[#6])-[#6]:[#6]</SMARTS>
963
+ </substructure>
964
+ <substructure name="(321) thio_urea_O(1)">
965
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966
+ </substructure>
967
+ <substructure name="(322) anil_di_alk_O(1)">
968
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969
+ </substructure>
970
+ <substructure name="(323) thio_urea_P(1)">
971
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972
+ </substructure>
973
+ <substructure name="(324) het_pyraz_misc(1)">
974
+ <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>
975
+ </substructure>
976
+ <substructure name="(325) diazox_C(1)">
977
+ <SMARTS>[#7]-2=[#7]-[#6]:1:[#7]:[!#6&amp;!#1]:[#7]:[#6]:1-[#7]=[#7]-[#6]:[#6]-2</SMARTS>
978
+ </substructure>
979
+ <substructure name="(326) diazox_D(1)">
980
+ <SMARTS>[#6]-2(-[#1])(-[#8]-[#1])-[#6]:1:[#7]:[!#6&amp;!#1]:[#7]:[#6]:1-[#6](-[#1])(-[#8]-[#1])-[#6]=[#6]-2</SMARTS>
981
+ </substructure>
982
+ <substructure name="(327) misc_cyclopropane(1)">
983
+ <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>
984
+ </substructure>
985
+ <substructure name="(328) imine_ene_one_B(1)">
986
+ <SMARTS>[#6]-1:[#6]-[#6](=[#8])-[#6]=[#6]-1-[#7]=[#6](-[#1])-[#7](-[#6;X4])-[#6;X4]</SMARTS>
987
+ </substructure>
988
+ <substructure name="(329) coumarin_D(1)">
989
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990
+ </substructure>
991
+ <substructure name="(330) misc_furan_A(1)">
992
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993
+ </substructure>
994
+ <substructure name="(331) rhod_sat_E(1)">
995
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996
+ </substructure>
997
+ <substructure name="(332) rhod_sat_imine_A(1)">
998
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999
+ </substructure>
1000
+ <substructure name="(333) rhod_sat_F(1)">
1001
+ <SMARTS>[#7]-2(-c:1:c:c:c:c:c:1)-[#6](=[#8])-[#16]-[#6](-[#1])(-[#1])-[#6]-2=[#16]</SMARTS>
1002
+ </substructure>
1003
+ <substructure name="(334) het_thio_5_imine_B(1)">
1004
+ <SMARTS>[#7]-1(-[#6](-[#1])-[#1])-[#6](=[#16])-[#7](-[#6]:[#6])-[#6](=[#7]-[#6]:[#6])-[#6]-1=[#7]-[#6]:[#6]</SMARTS>
1005
+ </substructure>
1006
+ <substructure name="(335) het_thio_5_imine_C(1)">
1007
+ <SMARTS>[#16]-1-[#6](=[#7]-[#7]-[#1])-[#16]-[#6](=[#7]-[#6]:[#6])-[#6]-1=[#7]-[#6]:[#6]</SMARTS>
1008
+ </substructure>
1009
+ <substructure name="(336) ene_five_het_N(1)">
1010
+ <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>
1011
+ </substructure>
1012
+ <substructure name="(337) thio_carbam_A(1)">
1013
+ <SMARTS>[#6](-[#1])(-[#1])-[#16]-[#6](=[#16])-[#7](-[#1])-[#6](-[#1])(-[#1])-[#6]:[#6]</SMARTS>
1014
+ </substructure>
1015
+ <substructure name="(338) misc_anilide_A(1)">
1016
+ <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>
1017
+ </substructure>
1018
+ <substructure name="(339) misc_anilide_B(1)">
1019
+ <SMARTS>c:1(:c(:c(:c(:c(:c:1-[#6](-[#1])-[#1])-[#1])-[Br])-[#1])-[#6](-[#1])-[#1])-[#7](-[#1])-[#6](=[#8])-[#7](-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1]</SMARTS>
1020
+ </substructure>
1021
+ <substructure name="(340) mannich_B(1)">
1022
+ <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>
1023
+ </substructure>
1024
+ <substructure name="(341) mannich_catechol_A(1)">
1025
+ <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>
1026
+ </substructure>
1027
+ <substructure name="(342) anil_alk_D(1)">
1028
+ <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>
1029
+ </substructure>
1030
+ <substructure name="(343) het_65_I(1)">
1031
+ <SMARTS>n:1:2:c:c:c(:c:c:1:c:c(:c:2-[#6](=[#8])-[#6]:[#6])-[#6]:[#6])-[#6](~[#8])~[#8]</SMARTS>
1032
+ </substructure>
1033
+ <substructure name="(344) misc_urea_A(1)">
1034
+ <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>
1035
+ </substructure>
1036
+ <substructure name="(345) imidazole_C(1)">
1037
+ <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>
1038
+ </substructure>
1039
+ <substructure name="(346) styrene_imidazole_A(1)">
1040
+ <SMARTS>[#6](=[#6](-[#1])-[#6](-[#1])(-[#1])-n:1:c(:n:c(:c:1-[#1])-[#1])-[#1])(-[#6]:[#6])-[#6]:[#6]</SMARTS>
1041
+ </substructure>
1042
+ <substructure name="(347) thiazole_amine_M(1)">
1043
+ <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>
1044
+ </substructure>
1045
+ <substructure name="(348) misc_pyrrole_thiaz(1)">
1046
+ <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>
1047
+ </substructure>
1048
+ <substructure name="(349) pyrrole_L(1)">
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+ <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>
1050
+ </substructure>
1051
+ <substructure name="(350) het_thio_65_D(1)">
1052
+ <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>
1053
+ </substructure>
1054
+ <substructure name="(351) ene_misc_E(1)">
1055
+ <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>
1056
+ </substructure>
1057
+ <substructure name="(352) thio_cyano_A(1)">
1058
+ <SMARTS>[#7]-1(-[#1])-[#6](=[#16])-[#6](-[#1])(-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](=[#6]-1-[#6]:[#6])-[#1]</SMARTS>
1059
+ </substructure>
1060
+ <substructure name="(353) cyano_amino_het_B(1)">
1061
+ <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>
1062
+ </substructure>
1063
+ <substructure name="(354) cyano_pyridone_G(1)">
1064
+ <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>
1065
+ </substructure>
1066
+ <substructure name="(355) het_65_J(1)">
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+ <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>
1068
+ </substructure>
1069
+ <substructure name="(356) ene_one_yne_A(1)">
1070
+ <SMARTS>[#6]#[#6]-[#6](=[#8])-[#6]#[#6]</SMARTS>
1071
+ </substructure>
1072
+ <substructure name="(357) anil_OH_no_alk_B(1)">
1073
+ <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>
1074
+ </substructure>
1075
+ <substructure name="(358) hzone_acyl_misc_A(1)">
1076
+ <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>
1077
+ </substructure>
1078
+ <substructure name="(359) thiophene_F(1)">
1079
+ <SMARTS>[#16](=[#8])(=[#8])-[#7](-[#1])-c:1:c(:c(:c(:s:1)-[#6]-[#1])-[#6]-[#1])-[#6](=[#8])-[#7]-[#1]</SMARTS>
1080
+ </substructure>
1081
+ <substructure name="(360) anil_OC_alk_E(1)">
1082
+ <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>
1083
+ </substructure>
1084
+ <substructure name="(361) anil_OC_alk_F(1)">
1085
+ <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>
1086
+ </substructure>
1087
+ <substructure name="(362) het_65_K(1)">
1088
+ <SMARTS>n1nnnc2cccc12</SMARTS>
1089
+ </substructure>
1090
+ <substructure name="(363) het_65_L(1)">
1091
+ <SMARTS>c:1-2:c(-[#1]):s:c(:c:1-[#6](=[#8])-[#7]-[#7]=[#6]-2-[#7](-[#1])-[#1])-[#6]=[#8]</SMARTS>
1092
+ </substructure>
1093
+ <substructure name="(364) coumarin_E(1)">
1094
+ <SMARTS>c:1-3:c(:c:2:c(:c:c:1-[Br]):o:c:c:2)-[#6](=[#6]-[#6](=[#8])-[#8]-3)-[#1]</SMARTS>
1095
+ </substructure>
1096
+ <substructure name="(365) coumarin_F(1)">
1097
+ <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>
1098
+ </substructure>
1099
+ <substructure name="(366) coumarin_G(1)">
1100
+ <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>
1101
+ </substructure>
1102
+ <substructure name="(367) coumarin_H(1)">
1103
+ <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>
1104
+ </substructure>
1105
+ <substructure name="(368) het_thio_67_A(1)">
1106
+ <SMARTS>[#6](-[#1])(-[#1])-[#16;X2]-c:2:n:n:c:1-[#6]:[#6]-[#7]=[#6]-[#8]-c:1:n:2</SMARTS>
1107
+ </substructure>
1108
+ <substructure name="(369) sulfonamide_I(1)">
1109
+ <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>
1110
+ </substructure>
1111
+ <substructure name="(370) het_65_mannich(1)">
1112
+ <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>
1113
+ </substructure>
1114
+ <substructure name="(371) anil_alk_A(1)">
1115
+ <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>
1116
+ </substructure>
1117
+ <substructure name="(372) het_5_inium(1)">
1118
+ <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>
1119
+ </substructure>
1120
+ <substructure name="(373) anil_di_alk_P(1)">
1121
+ <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>
1122
+ </substructure>
1123
+ <substructure name="(374) thio_urea_Q(1)">
1124
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1125
+ </substructure>
1126
+ <substructure name="(375) thio_pyridine_A(1)">
1127
+ <SMARTS>[#6]:1(:[#7]:[#6](:[#7]:[!#1]:[#7]:1)-c:2:c(:c(:c(:o:2)-[#1])-[#1])-[#1])-[#16]-[#6;X4]</SMARTS>
1128
+ </substructure>
1129
+ <substructure name="(376) melamine_B(1)">
1130
+ <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>
1131
+ </substructure>
1132
+ <substructure name="(377) misc_phthal_thio_N(1)">
1133
+ <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>
1134
+ </substructure>
1135
+ <substructure name="(378) hzone_acyl_misc_B(1)">
1136
+ <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>
1137
+ </substructure>
1138
+ <substructure name="(379) tert_butyl_B(1)">
1139
+ <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>
1140
+ </substructure>
1141
+ <substructure name="(380) diazox_E(1)">
1142
+ <SMARTS>[#7](-[#1])(-[#1])-c:1:c(-[#7](-[#1])-[#1]):c(:c(-[#1]):c:2:n:o:n:c:1:2)-[#1]</SMARTS>
1143
+ </substructure>
1144
+ <substructure name="(381) anil_NH_no_alk_B(1)">
1145
+ <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>
1146
+ </substructure>
1147
+ <substructure name="(382) anil_no_alk_A(1)">
1148
+ <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>
1149
+ </substructure>
1150
+ <substructure name="(383) anil_no_alk_B(1)">
1151
+ <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>
1152
+ </substructure>
1153
+ <substructure name="(384) thio_ene_amine_A(1)">
1154
+ <SMARTS>[#16]=[#6]-[#6](-[#6](-[#1])-[#1])=[#6](-[#6](-[#1])-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1]</SMARTS>
1155
+ </substructure>
1156
+ <substructure name="(385) het_55_B(1)">
1157
+ <SMARTS>[#6]-1:[#6]-[#8]-[#6]-2-[#6](-[#1])(-[#1])-[#6](=[#8])-[#8]-[#6]-1-2</SMARTS>
1158
+ </substructure>
1159
+ <substructure name="(386) cyanamide_A(1)">
1160
+ <SMARTS>[#8]-[#6](=[#8])-[#6](-[#1])(-[#1])-[#16;X2]-[#6](=[#7]-[#6]#[#7])-[#7](-[#1])-c:1:c:c:c:c:c:1</SMARTS>
1161
+ </substructure>
1162
+ <substructure name="(387) ene_one_one_A(1)">
1163
+ <SMARTS>[#8]=[#6]-[#6]-1=[#6](-[#16]-[#6](=[#6](-[#1])-[#6])-[#16]-1)-[#6]=[#8]</SMARTS>
1164
+ </substructure>
1165
+ <substructure name="(388) ene_six_het_D(1)">
1166
+ <SMARTS>[#8]=[#6]-1-[#7]-[#7]-[#6](=[#7]-[#6]-1=[#6]-[#1])-[!#1]:[!#1]</SMARTS>
1167
+ </substructure>
1168
+ <substructure name="(389) ene_cyano_E(1)">
1169
+ <SMARTS>[#8]=[#6]-[#6](-[#1])=[#6](-[#6]#[#7])-[#6]</SMARTS>
1170
+ </substructure>
1171
+ <substructure name="(390) ene_cyano_F(1)">
1172
+ <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>
1173
+ </substructure>
1174
+ <substructure name="(391) hzone_furan_C(1)">
1175
+ <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>
1176
+ </substructure>
1177
+ <substructure name="(392) anil_no_alk_C(1)">
1178
+ <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>
1179
+ </substructure>
1180
+ <substructure name="(393) hzone_acid_D(1)">
1181
+ <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>
1182
+ </substructure>
1183
+ <substructure name="(394) hzone_furan_E(1)">
1184
+ <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>
1185
+ </substructure>
1186
+ <substructure name="(395) het_6_pyridone_NH2(1)">
1187
+ <SMARTS>[#8](-[#1])-[#6]:1:[#6](:[#6]:[!#1]:[#6](:[#7]:1)-[#7](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](=[#8])-[#8]</SMARTS>
1188
+ </substructure>
1189
+ <substructure name="(396) imine_one_fives_D(1)">
1190
+ <SMARTS>[#6]-1(=[!#6&amp;!#1])-[#6](-[#7]=[#6]-[#16]-1)=[#8]</SMARTS>
1191
+ </substructure>
1192
+ <substructure name="(397) pyrrole_M(1)">
1193
+ <SMARTS>n2(-c:1:c:c:c:c:c:1)c(c(-[#1])c(c2-[#6]=[#7]-[#8]-[#1])-[#1])-[#1]</SMARTS>
1194
+ </substructure>
1195
+ <substructure name="(398) pyrrole_N(1)">
1196
+ <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>
1197
+ </substructure>
1198
+ <substructure name="(399) pyrrole_O(1)">
1199
+ <SMARTS>n1(-[#6](-[#1])-[#1])c(c(-[#6](=[#8])-[#6])c(c1-[#6]:[#6])-[#6])-[#6](-[#1])-[#1]</SMARTS>
1200
+ </substructure>
1201
+ <substructure name="(400) ene_cyano_G(1)">
1202
+ <SMARTS>n1(-[#6])c(c(-[#1])c(c1-[#6](-[#1])=[#6](-[#6]#[#7])-c:2:n:c:c:s:2)-[#1])-[#1]</SMARTS>
1203
+ </substructure>
1204
+ <substructure name="(401) sulfonamide_J(1)">
1205
+ <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>
1206
+ </substructure>
1207
+ <substructure name="(402) misc_pyrrole_benz(1)">
1208
+ <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>
1209
+ </substructure>
1210
+ <substructure name="(403) thio_urea_R(1)">
1211
+ <SMARTS>c:1(:c:c:c:c:c:1)-[#7](-[#1])-[#6](=[#16])-[#7]-[#7](-[#1])-[#6](-[#1])=[#6](-[#1])-[#6]=[#8]</SMARTS>
1212
+ </substructure>
1213
+ <substructure name="(404) ene_one_one_B(1)">
1214
+ <SMARTS>[#6]-1(-[#6](=[#8])-[#6](-[#1])(-[#1])-[#6]-[#6](-[#1])(-[#1])-[#6]-1=[#8])=[#6](-[#7]-[#1])-[#6]=[#8]</SMARTS>
1215
+ </substructure>
1216
+ <substructure name="(405) dhp_amino_CN_H(1)">
1217
+ <SMARTS>[#7](-[#1])(-[#1])-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#16]-[#6;X4]-[#16]-1</SMARTS>
1218
+ </substructure>
1219
+ <substructure name="(406) het_66_anisole(1)">
1220
+ <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>
1221
+ </substructure>
1222
+ <substructure name="(407) thiazole_amine_N(1)">
1223
+ <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>
1224
+ </substructure>
1225
+ <substructure name="(408) het_pyridiniums_C(1)">
1226
+ <SMARTS>[#6]~1~3~[#7](-[#6]:[#6])~[#6]~[#6]~[#6]~[#6]~1~[#6]~2~[#7]~[#6]~[#6]~[#6]~[#7+]~2~[#7]~3</SMARTS>
1227
+ </substructure>
1228
+ <substructure name="(409) het_5_E(1)">
1229
+ <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>
1230
+ </substructure>
1231
+ </PAINSc>