Hugging Face's logo

Spaces:
libokj
/
GenFBDD
Sleeping

App Files Community
1
libokj commited on
Commit
d4dcbe7
·
1 Parent(s): 5235397

Minor bug fixes

Browse files
Files changed (6) hide show
  1. app/main.py +6 -6
  2. data/filters/bms.csv +181 -0
  3. data/filters/dundee.csv +106 -0
  4. data/filters/glaxo.csv +56 -0
  5. data/filters/mlsmr.csv +117 -0
  6. data/filters/pains.csv +481 -0
app/main.py CHANGED
@@ -281,7 +281,7 @@ def dock_link(
281
  'output_dir': out_dir,
282
  'type': job_type,
283
  }
284
- return {result_state: job_info | update_info, run_state: {}}
285
 
286
  except Exception as e:
287
  gr.Warning(f"Job failed due to error: {str(e)}")
@@ -290,7 +290,7 @@ def dock_link(
290
  'error': str(e),
291
  'output_dir': None
292
  }
293
- return {result_state: {}, run_state: {}}
294
 
295
  finally:
296
  job_db.job_update(
@@ -728,7 +728,7 @@ with gr.Blocks(theme=THEME, title='GenFBDD', css=static.CSS, delete_cache=(3600,
728
  link_linker_size, link_steps,
729
  run_state
730
  ],
731
- outputs=[result_state, run_state],
732
  concurrency_limit=1, concurrency_id="gpu_queue"
733
  )
734
 
@@ -843,11 +843,11 @@ with gr.Blocks(theme=THEME, title='GenFBDD', css=static.CSS, delete_cache=(3600,
843
  mod_df[score_name] = mod_df['mol'].apply(
844
  lambda x: fn.SCORE_MAP[score_name](x) if not pd.isna(x) else x)
845
 
846
- return {result_table_mod_df: mod_df}
847
-
848
  except Exception as e:
849
  gr.Warning(f'Failed to calculate properties due to error: {str(e)}')
850
- return None
 
 
851
 
852
  result_state.change(
853
  fn=update_results,
 
281
  'output_dir': out_dir,
282
  'type': job_type,
283
  }
284
+ # return {result_state: job_info | update_info, run_state: {}}
285
 
286
  except Exception as e:
287
  gr.Warning(f"Job failed due to error: {str(e)}")
 
290
  'error': str(e),
291
  'output_dir': None
292
  }
293
+ # return {result_state: {}, run_state: {}}
294
 
295
  finally:
296
  job_db.job_update(
 
728
  link_linker_size, link_steps,
729
  run_state
730
  ],
731
+ # outputs=[result_state, run_state],
732
  concurrency_limit=1, concurrency_id="gpu_queue"
733
  )
734
 
 
843
  mod_df[score_name] = mod_df['mol'].apply(
844
  lambda x: fn.SCORE_MAP[score_name](x) if not pd.isna(x) else x)
845
 
 
 
846
  except Exception as e:
847
  gr.Warning(f'Failed to calculate properties due to error: {str(e)}')
848
+
849
+ finally:
850
+ return {result_table_mod_df: mod_df}
851
 
852
  result_state.change(
853
  fn=update_results,
data/filters/bms.csv ADDED
@@ -0,0 +1,181 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ "alert_name","smarts"
2
+ "2halo_pyrazine_3EWG","[#7;R1]1[#6]([F,Cl,Br,I])[#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#7][#6][#6]1"
3
+ "2halo_pyrazine_5EWG","[#7;R1]1[#6]([F,Cl,Br,I])[#6;!$(c-N)][#7][#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#6;!$(c-N)]1"
4
+ "2halo_pyridazine_3EWG","[#7;R1]1[#6]([F,Cl,Br,I])[#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#6][#6][#7]1"
5
+ "2halo_pyridazine_5EWG","[#7;R1]1[#6]([F,Cl,Br,I])[#6][#6][#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#7]1"
6
+ "2halo_pyridine_3EWG","[#7;R1]1[#6;!$(c=O)]([F,Cl,Br,I])[#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#6;!$(c-N)][#6][#6;!$(c-N)]1"
7
+ "2halo_pyridine_5EWG","[#7;R1]1[#6;!$(c=O)]([F,Cl,Br,I])[#6][#6;!$(c-N)][#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#6;!$(c=O);!$(c-N)]1"
8
+ "2halo_pyrimidine_5EWG","[#7;R1]1[#6]([F,Cl,Br,I])[#7][#6][#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#6]1"
9
+ "3halo_pyridazine_2EWG","[#7;R1]1[#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#6]([F,Cl,Br,I])[#6][#6][#7]1"
10
+ "3halo_pyridazine_4EWG","[#7;R1]1[#6][#6]([F,Cl,Br,I])[#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#6][#7]1"
11
+ "4_pyridone_3_5_EWG","[#7,#8,#16]1~[#6;H]~[#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])~[#6](=O)~[#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])~[#6;H]1"
12
+ "4halo_pyridine_3EWG","[#7;R1]1[#6;!$(c=O);!$(c-N)][#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#6]([F,Cl,Br,I])[#6][#6;!$(c=O);!$(c-N)]1"
13
+ "4halo_pyrimidine_2_6EWG","[#7]1[#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#7;R1][#6]([F,Cl,Br,I])[#6][#6]1([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])"
14
+ "4halo_pyrimidine_5EWG","[#7]1[#6][#7;R1][#6]([F,Cl,Br,I])[#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#6]1"
15
+ "CH2_S#O_3_ring","[CH2]1[O,S]C1"
16
+ "HOBT_ester","O=C(-[!N])O[$(nnn),$([#7]-[#7]=[#7])]"
17
+ "NO_phosphonate","P(=O)ON"
18
+ "acrylate","[CH2]=[C;!$(C-N);!$(C-O)]C(=O)"
19
+ "activated_4mem_ring","[#6]1~[$(C(=O)),$(S(=O))]~[O,S,N]~[$(C(=O)),$(S(=O))]1"
20
+ "activated_S#O_3_ring","C1~[O,S]~[C,N,O,S]1[a,N,O,S]"
21
+ "activated_acetylene","[$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O))]C#[C;!$(C-N);!$(C-n)]"
22
+ "activated_diazo","[N;!R]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O))])=[N;!R]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O))])"
23
+ "activated_vinyl_ester","O=COC=[$(C(S(=O)(=O))),$(C(C(F)(F)(F))),$(C(C#N)),$(C(N(=O)(=O))),$(C([N+](=O)[O-])),$(C(C(=O)));!$(C(N))]"
24
+ "activated_vinyl_sulfonate","O(-S(=O)(=O))C=[$(C(S(=O)(=O))),$(C(C(F)(F)(F))),$(C(C#N)),$(C(N(=O)(=O))),$(C([N+](=O)[O-])),$(C(C(=O)));!$(C(N))]"
25
+ "acyclic_imide","[C,c][C;!R](=O)[N;!R][C;!R](=O)[C,c]"
26
+ "acyl_123_triazole","[#7;R1]1~[#7;R1]~[#7;R1](-C(=O))~[#6]~[#6]1"
27
+ "acyl_134_triazole","[#7]1~[#7]~[#6]~[#7](-C(=O)[!N])~[#6]1"
28
+ "acyl_activated_NO","O=C(-[!N])O[$([#7;+]),$(N(C=[O,S,N])(C=[O,S,N]))]"
29
+ "acyl_cyanide","C(=O)-C#N"
30
+ "acyl_imidazole","[C;!$(C-N)](=O)[#7]1[#6;H1,$([#6]([*;!R]))][#7][#6;H1,$([#6]([*;!R]))][#6;H1,$([#6]([*;!R]))]1"
31
+ "acyl_pyrazole","[C;!$(C-N)](=O)[#7]1[#7][#6;H1,$([#6]([*;!R]))][#6;H1,$([#6]([*;!R]))][#6;H1,$([#6]([*;!R]))]1"
32
+ "aldehyde","[C,c][C;H1](=O)"
33
+ "alpha_dicarbonyl","C(=O)!@C(=O)"
34
+ "alpha_halo_EWG","[$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-])]-[CH,CH2]-[Cl,Br,I,$(O(S(=O)(=O)))]"
35
+ "alpha_halo_amine","[F,Cl,Br,I,$(O(S(=O)(=O)))]-[CH,CH2;!$(C(F)F)]-[N,n]"
36
+ "alpha_halo_carbonyl","C(=O)([CH,CH2][Cl,Br,I,$(O(S(=O)(=O)))])"
37
+ "alpha_halo_heteroatom","[N,n,O,S;!$(S(=O)(=O))]-[CH,CH2;!$(C(F)F)][F,Cl,Br,I,$(O(S(=O)(=O)))]"
38
+ "alpha_halo_heteroatom_tert","[N,n,O,S;!$(S(=O)(=O))]-C([Cl,Br,I,$(O(S(=O)(=O)))])(C)(C)"
39
+ "anhydride","[$(C(=O)),$(C(=S))]-[O,S]-[$(C(=O)),$(C(=S)),$(C(=[N;!R])),$(C(=N(-[C;X4])))]"
40
+ "aryl_phosphonate","P(=O)-[O;!R]-a"
41
+ "aryl_thiocarbonyl","a-[S;X2;!R]-[C;!R](=O)"
42
+ "azide","[$(N#[N+]-[N-]),$([N-]=[N+]=N)]"
43
+ "aziridine_diazirine","[C,N]1~[C,N]~N~1"
44
+ "azo_amino","[N]=[N;!R]-[N]"
45
+ "azo_aryl","c[N;!R;!+]=[N;!R;!+]-c"
46
+ "azo_filter1","[N;!R]=[N;!R]-[N]=[*]"
47
+ "azo_filter2","[N;!$(N-S(=O)(=O));!$(N-C=O)]-[N;!r3;!$(N-S(=O)(=O));!$(N-C=O)]-[N;!$(N-S(=O)(=O));!$(N-C=O)]"
48
+ "azo_filter3","[N;!R]-[N;!R]-[N;!R]"
49
+ "azo_filter4","a-N=N-[N;H2]"
50
+ "bad_boron","[B-,BH2,BH3,$(B(F)(F))]"
51
+ "bad_cations","[C+,F+,Cl+,Br+,I+,Se+]"
52
+ "benzidine_like","c([N;!+])1ccc(c2ccc([N;!+])cc2)cc1"
53
+ "beta_lactone","[#6,#15,#16]1(=O)~[#6]~[#6]~[#8,#16]1"
54
+ "betalactam","C1(=O)~[#6]~[#6]N1"
55
+ "betalactam_EWG","C1(=O)~[#6]~[#6]N1([$(S(=O)(=O)[C,c,O&D2]),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)[C,c,O&D2])])"
56
+ "bis_activated_aryl_ester","O=[C,S]Oc1aaa([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)O),$(C(=O)N)])aa([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)O),$(C(=O)N)])1"
57
+ "bis_keto_olefin","CC(=O)[$([C&H1]),$(C-F),$(C-Cl),$(C-Br),$(C-I)]=[$([C&H1]),$(C-F),$(C-Cl),$(C-Br),$(C-I)]C(=O)C"
58
+ "boron_warhead","[C,c]~[#5]"
59
+ "branched_polycyclic_aromatic","a1(a2aa(a3aaaaa3)aa(a4aaaaa4)a2)aaaaa1"
60
+ "carbodiimide_iso#thio#cyanate","N=C=[N,O,S]"
61
+ "carbonyl_halide","O=C[F,Cl,Br,I]"
62
+ "contains_metal","[$([Ru]),$([Rh]),$([Se]),$([Pd]),$([Sc]),$([Bi]),$([Sb]),$([Ag]),$([Ti]),$([Al]),$([Cd]),$([V]),$([In]),$([Cr]),$([Sn]),$([Mn]),$([La]),$([Fe]),$([Er]),$([Tm]),$([Yb]),$([Lu]),$([Hf]),$([Ta]),$([W]),$([Re]),$([Co]),$([Os]),$([Ni]),$([Ir]),$([Cu]),$([Zn]),$([Ga]),$([Ge]),$([As]),$([Y]),$([Zr]),$([Nb]),$([Ce]),$([Pr]),$([Nd]),$([Sm]),$([Eu]),$([Gd]),$([Tb]),$([Dy]),$([Ho]),$([Pt]),$([Au]),$([Hg]),$([Tl]),$([Pb]),$([Ac]),$([Th]),$([Pa]),$([Mo]),$([U]),$([Tc]),$([Te]),$([Po]),$([At])]"
63
+ "crown_ether","[$([O,S,#7;R1;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][O,S,#7;R1;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][O,S,#7;R1;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18]),$([O,S,#7;R1;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][O,S,#7;R1;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][O,S,#7;R1;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18]),$([O,S,#7;R1;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][O,S,#7;R1;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][O,S,#7;R1;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18])]"
64
+ "cyano_phosphonate","P(O[A,a])(O[A,a])(=O)C#N"
65
+ "cyanohydrin","[C;X4](-[OH,NH1,NH2,SH])(-C#N)"
66
+ "diamino_sulfide","[N,n]~[S;!R;D2]~[N,n]"
67
+ "diazo_carbonyl","[$(N=N=C~C=O),$(N#N-C~C=O)]"
68
+ "diazonium","a[N+]#N"
69
+ "dicarbonyl_sulfonamide","[$(N(-C(=O))(-C(=O))(-S(=O))),$(n([#6](=O))([#6](=O))([#16](=O)))]"
70
+ "disulfide_acyclic","[S;!R;X2]-[S;!R;X2]"
71
+ "disulfonyliminoquinone","S(=O)(=O)N=C1C=CC(=NS(=O)(=O))C=C1"
72
+ "double_trouble_warhead","NC(C[S;D1])C([N;H1]([O;D1]))=O"
73
+ "flavanoid","O=C2CC(a3aaaaa3)Oa1aaaaa12"
74
+ "four_nitriles","C#N.C#N.C#N.C#N"
75
+ "gte_10_carbon_sb_chain","[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]"
76
+ "gte_2_N_quats","[N,n;H0;+;!$(N~O);!$(n~O)].[N,n;H0;+;!$(N~O);!$(n~O)]"
77
+ "gte_2_free_phos","P([O;D1])=O.P([O;D1])=O"
78
+ "gte_2_sulfonic_acid","[C,c]S(=O)(=O)[O;D1].[C,c]S(=O)(=O)[O;D1]"
79
+ "gte_3_COOH","C(=O)[O;D1].C(=O)[O;D1].C(=O)[O;D1]"
80
+ "gte_3_iodine","[#53].[#53].[#53]"
81
+ "gte_4_basic_N","[N;!$(N(=[N,O,S,C]));!$(N(S(=O)(=O)));!$(N(C(F)(F)(F)));!$(N(C#N));!$(N(C(=O)));!$(N(C(=S)));!$(N(C(=N)));!$(N(#C));!$(Nc)].[N;!$(N(=[N,O,S,C]));!$(N(S(=O)(=O)));!$(N(C(F)(F)(F)));!$(N(C#N));!$(N(C(=O)));!$(N(C(=S)));!$(N(C(=N)));!$(N(#C));!$(Nc)].[N;!$(N(=[N,O,S,C]));!$(N(S(=O)(=O)));!$(N(C(F)(F)(F)));!$(N(C#N));!$(N(C(=O)));!$(N(C(=S)));!$(N(C(=N)));!$(N(#C));!$(Nc)].[N;!$(N(=[N,O,S,C]));!$(N(S(=O)(=O)));!$(N(C(F)(F)(F)));!$(N(C#N));!$(N(C(=O)));!$(N(C(=S)));!$(N(C(=N)));!$(N(#C));!$(N-c)]"
82
+ "gte_4_nitro","[$([N+](=O)[O-]),$(N(=O)=O)].[$([N+](=O)[O-]),$(N(=O)=O)].[$([N+](=O)[O-]),$(N(=O)=O)].[$([N+](=O)[O-]),$(N(=O)=O)]"
83
+ "gte_5_phenolic_OH","a[O;D1].a[O;D1].a[O;D1].a[O;D1].a[O;D1]"
84
+ "gte_7_aliphatic_OH","C[O;D1].C[O;D1].C[O;D1].C[O;D1].C[O;D1].C[O;D1].C[O;D1]"
85
+ "gte_7_total_hal","[Cl,Br,I].[Cl,Br,I].[Cl,Br,I].[Cl,Br,I].[Cl,Br,I].[Cl,Br,I].[Cl,Br,I]"
86
+ "gte_8_CF2_or_CH2","[CH2,$(C(F)F);R0][CH2,$(C(F)F);R0][CH2,$(C(F)F);R0][CH2,$(C(F)F);R0][CH2,$(C(F)F);R0][CH2,$(C(F)F);R0][CH2,$(C(F)F);R0][CH2,$(C(F)F);R0]"
87
+ "halo_5heterocycle_bis_EWG","[#7,#8,#16]1[#6]([$(S(=O)(=O)),$([F,Cl]),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O))])[#6]([$(S(=O)(=O)),$([F,Cl]),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O))])[#7][#6]1([Cl,Br,I])"
88
+ "halo_acrylate","[$([C;H2]),$([C&H1;$(C-F)]),$([C&H1;$(C-Cl)]),$([C&H1;$(C-Br)]),$([C&H1;$(CI)]),$(C(F)F),$(C(Cl)Cl),$(C(Br)Br),$(C(I)I),$(C(F)Cl),$(C(F)Br),$(C(F)I),$(C(Cl)Br),$(C(Br)I)](=[$([C&H1;$(C(-C(=O)))]),$(C(F)(C(=O))),$(C(Cl)(C(=O))),$(C(Br)(C(=O))),$(C(I)(C(=O))),$(C(C)(C(=O))),$(C(c)(C(=O)))])"
89
+ "halo_imino","C(=[#7])([Cl,Br,I,$(O(S(=O)(=O)))])"
90
+ "halo_olefin_bis_EWG","C([Cl,Br,I,$(O(S(=O)(=O)))])=C([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])"
91
+ "halo_phenolic_carbonyl","C(=O)Oc1c([Cl,F])[cH1,$(c[F,Cl])]c([F,Cl])[cH1,$(c[F,Cl])]c1([F,Cl])"
92
+ "halo_phenolic_sulfonyl","S(=O)Oc1c([Cl,F])[cH1,$(c[F,Cl])]c([F,Cl])[cH1,$(c[F,Cl])]c1([F,Cl])"
93
+ "halogen_heteroatom","[!C;!c;!H][F,Cl,Br,I]"
94
+ "hetero_silyl","[Si]~[!#6]"
95
+ "hydrazine","[N;X3;!$(N-S(=O)(=O));!$(N-C(F)(F)(F));!$(N-C#N);!$(N-C(=O));!$(N-C(=S));!$(N-C(=N))]-[N;X3;!$(N-S(=O)(=O));!$(N-C(F)(F)(F));!$(N-C#N);!$(N-C(=O));!$(N-C(=S));!$(N-C(=N))]"
96
+ "hydrazothiourea","[N;!R]=NC(=S)N"
97
+ "hydroxamate_warhead","C([N;H1]([O;D1]))=O"
98
+ "hyperval_sulfur","[$([#16&D3]),$([#16&D4])]=,:[#6]"
99
+ "isonitrile","[N+]#[C-]"
100
+ "keto_def_heterocycle","[$(c([C;!R;!$(C-[N,O,S]);!$(C-[H])](=O))1naaaa1),$(c([C;!R;!$(C-[N,O,S]);!$(C-[H])](=O))1naa[n,s,o]1)]"
101
+ "linear_polycyclic_aromatic_I","[$(a12aaaaa1aa3a(aa(aaaa4)a4a3)a2),$(a12aaaaa1aa3a(aaa4a3aaaa4)a2),$(a12aaaaa1a(aa5)a3a(aaa4a3a5aaa4)a2)]"
102
+ "linear_polycyclic_aromatic_II","[$(a12aaaa4a1a3a(aaaa3aa4)aa2),$(a12aaaaa1a3a(aaa4a3aaaa4)aa2),$(a1(a(aaaa4)a4a3a2aaaa3)a2aaaa1)]"
103
+ "maleimide_etc","[$([C;H1]),$(C(-[F,Cl,Br,I]))]1=[$([C;H1]),$(C(-[F,Cl,Br,I]))]C(=O)[N,O,S]C(=O)1"
104
+ "meldrums_acid_deriv","O=C1OC(C)(C)OC(C1)=O"
105
+ "monofluoroacetate","[C;H2](F)C(=O)[O,N,S]"
106
+ "nitrone","[C;!R]=[N+][O;D1]"
107
+ "nitrosamine","N-[N;X2](=O)"
108
+ "non_ring_CH2O_acetal","[O,N,S;!$(S~O)]!@[CH2]!@[O,S,N;!$(S~O)]"
109
+ "non_ring_acetal","[O,N,S;!$(S~O)]!@[C;H1;X4]!@[O,N,S;!$(S~O)]"
110
+ "non_ring_ketal","[O,N,S;!$(S~O)]!@[C;H0;X4](!@[O,N,S;!$(S~O)])(C)"
111
+ "ortho_hydroiminoquinone","c1c([N;D1])c([N;D1])c[cH1][cH1]1"
112
+ "ortho_hydroquinone","a1c([O,S;D1])c([O,S;D1])a[cH1][cH1]1"
113
+ "ortho_nitrophenyl_carbonyl","[#6]1(-O-[C;!R](=[O,N;!R]))[#6]([$(N(=O)(=O)),$([N+](=O)[O-])])[#6][#6][#6][#6]1"
114
+ "ortho_quinone","[CH1,$(C(-[Cl,Br,I]))]1=CC(=[O,N,S;!R])C(=[O,N,S])C=[CH1,$(C(-[Cl,Br,I]))]1"
115
+ "oxaziridine","C1~[O,S]~N1"
116
+ "oxime","[$(C=N[O;D1]);!$(C=[N+])][#6][#6]"
117
+ "oxonium","[o+,O+]"
118
+ "para_hydroiminoquinone","a1[cH1]c([N;D1])[cH1]ac([N;D1])1"
119
+ "para_hydroquinone","a1[cH1]c([O,S;D1])[cH1]ac([O,S;D1])1"
120
+ "para_nitrophenyl_ester","[#6]1(-O(-[C;!R](-[!N])(=[O,N;!R])))[#6][#6][#6]([$(N(=O)(=O)),$([N+](=O)[O-])])[#6][#6]1"
121
+ "para_quinone","[CH1,$(C(-[Cl,Br,I]))]1=[CH1,$(C(-[Cl,Br,I]))]C(=[O,N,S])[CH1,$(C(-[Cl,Br,I]))]=[CH1,$(C(-[Cl,Br,I]))]C1(=[O,N,S])"
122
+ "paraquat_like","[#6]1[#6][#6]([#6]2[#6][#6][#7;+][#6][#6]2)[#6][#6][#7;+]1"
123
+ "pentafluorophenylester","C(=O)Oc1c(F)c(F)c(F)c(F)c1(F)"
124
+ "perchloro_cp","C1(Cl)(Cl)C(Cl)C(Cl)=C(Cl)C1(Cl)"
125
+ "perhalo_dicarbonyl_phenyl","c1(C=O)c([Br,Cl,I])c([Br,Cl,I])c([Br,Cl,I])c([Br,Cl,I])c1(C=O)"
126
+ "perhalo_phenyl","c1c([Br,Cl,I])c([Br,Cl,I])c([Br,Cl,I])c([Br,Cl,I])c1([Br,Cl,I])"
127
+ "peroxide","[#8]~[#8]"
128
+ "phenolate_bis_EWG","O=[C,S]Oc1aaa([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)O),$(C(=O)N)])aa([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)O),$(C(=O)N)])1"
129
+ "phos_serine_warhead","NC(COP(O)(O)=O)C(O)=O"
130
+ "phos_threonine_warhead","NC(C(C)OP(O)(O)=O)C(O)=O"
131
+ "phos_tyrosine_warhead","NC(Cc1ccc(OP(O)(O)=O)cc1)C(O)=O"
132
+ "phosphite","[c,C]-[P;v3]"
133
+ "phosphonium","[#15;+]~[!O]"
134
+ "phosphorane","C=P"
135
+ "phosphorous_nitrogen_bond","[#15]~[N,n]"
136
+ "phosphorus_phosphorus_bond","P~P"
137
+ "phosphorus_sulfur_bond","P~S"
138
+ "polyene","C=[C;!R][C;!R]=[C;!R][C;!R]=[C;!R]"
139
+ "polyhalo_phenol_a","c1c([O;D1])c(-[Cl,Br,I])c(-[Cl,Br,I])cc1.c1c([O;D1])c(-[Cl,Br,I])c(-[Cl,Br,I])cc1"
140
+ "polyhalo_phenol_b","c1c([O;D1])c(-[Cl,Br,I])cc(-[Cl,Br,I])c1.c1c([O;D1])c(-[Cl,Br,I])cc(-[Cl,Br,I])c1"
141
+ "polyhalo_phenol_c","c1c([O;D1])ccc(-[Cl,Br,I])c(-[Cl,Br,I])1.c1c([O;D1])ccc(-[Cl,Br,I])c(-[Cl,Br,I])1"
142
+ "polyhalo_phenol_d","c(-[Cl,Br,I])1c([O;D1])c(-[Cl,Br,I])ccc1.c(-[Cl,Br,I])1c([O;D1])c(-[Cl,Br,I])ccc1"
143
+ "polyhalo_phenol_e","c1c([O;D1])ccc(-[Cl,Br,I])c(-[Cl,Br,I])1.c1c([O;D1])ccc(-[Cl,Br,I])c(-[Cl,Br,I])1"
144
+ "polysulfide","[S;D2]-[S;D2]-[S;D2]"
145
+ "porphyrin","[#6;r16,r17,r18]~[#6]1~[#6]~[#6]~[#6](~[#6])~[#7]1"
146
+ "primary_halide_sulfate","[CH2][Cl,Br,I,$(O(S(=O)(=O)[!$(N);!$([O&D1])]))]"
147
+ "quat_N_N","[N,n;R;+]!@[N,n]"
148
+ "quat_N_acyl","[N,n;+]!@C(=O)"
149
+ "quinone_methide","[#6;!$([#6](-[N,O,S]))]1=[#6;!$([#6](-[N,O,S]))][#6](=[#6])[#6;!$([#6](-[N,O,S]))]=[#6;!$([#6](-[N,O,S]))][#6]1(=[O,N,S])"
150
+ "rhodanine","C(=C)1SC(=S)NC(=O)1"
151
+ "secondary_halide_sulfate","[CH;!$(C=C)][Cl,Br,I,$(O(S(=O)(=O)[!$(N);!$([O&D1])]))]"
152
+ "sulf_D2_nitrogen","[S;D2](-[N;!$(N(=C));!$(N(-S(=O)(=O)));!$(N(-C(=O)))])"
153
+ "sulf_D2_oxygen_D2","[S;D2][O;D2]"
154
+ "sulf_D3_nitrogen","[S;D3](-N)(-[c,C])(-[c,C])"
155
+ "sulfite_sulfate_ester","[C,c]OS(=O)O[C,c]"
156
+ "sulfonium","[S+;X3;$(S-C);!$(S-[O;D1])]"
157
+ "sulfonyl_anhydride","[$(C(=O)),$(S(=O)(=O))][O,S](S(=O)(=O))"
158
+ "sulfonyl_halide","S(=O)(=O)[F,Cl,Br,I]"
159
+ "sulfonyl_heteroatom","[!#6;!#1;!#11;!#19]O(S(=O)(=O)(-[C,c]))"
160
+ "sulphonyl_cyanide","S(=O)(=O)C#N"
161
+ "tertiary_halide_sulfate","[C;X4](-[Cl,Br,I,$(O(S(=O)(=O)[!$(N);!$([O&D1])]))])(-[c,C])(-[c,C])(-[c,C])"
162
+ "thio_hydroxamate","[S;D2]([$(N(=C)),$(N(-S(=O)(=O))),$(N(-C(=O)))])"
163
+ "thio_xanthate","[S;!R]-[C;!R](=[S;!R])(-[S;!R])"
164
+ "thiocarbonate","SC(=O)[O,S]"
165
+ "thioester","[S;!R;H0]C(=[S,O;!R])([!O;!S;!N])"
166
+ "thiol_warhead","NC(C[S;D1])C(O)=O"
167
+ "thiopyrylium","c1[S,s;+]cccc1"
168
+ "thiosulfoxide","[C,c][S;X3](~O)-S"
169
+ "triamide","[$(N(-C(=O))(-C(=O))(-C(=O))),$(n([#6](=O))([#6](=O))([#6](=O)))]"
170
+ "triaryl_phosphine_oxide","P(=O)(a)(a)(a)"
171
+ "trichloromethyl_ketone","[$(C(=O));!$(C-N);!$(C-O);!$(C-S)]C(Cl)(Cl)(Cl)"
172
+ "triflate","OS(=O)(=O)(C(F)(F)(F))"
173
+ "trifluoroacetate_ester","C(F)(F)(F)C(=O)O"
174
+ "trifluoroacetate_thioester","C(F)(F)(F)C(=O)S"
175
+ "trifluoromethyl_ketone","[$(C(=O));!$(C-N);!$(C-O);!$(C-S)]C(F)(F)(F)"
176
+ "trihalovinyl_heteroatom","C(-[Cl,Br,I])(-[Cl,Br,I])=C(-[Cl,Br,I])(-[N,O,S])"
177
+ "trinitro_aromatic","[$(a1aaa([$(N(=O)(=O)),$([N+](=O)[O-])])a([$(N(=O)(=O)),$([N+](=O)[O-])])a1([$(N(=O)(=O)),$([N+](=O)[O-])])),$(a1aa([$(N(=O)(=O)),$([N+](=O)[O-])])a([$(N(=O)(=O)),$([N+](=O)[O-])])aa1([$(N(=O)(=O)),$([N+](=O)[O-])])),$(a1a([$(N(=O)(=O)),$([N+](=O)[O-])])aa([$(N(=O)(=O)),$([N+](=O)[O-])])aa1([$(N(=O)(=O)),$([N+](=O)[O-])]))]"
178
+ "trinitromethane_derivative","C([$([N+](=O)[O-]),$(N(=O)=O)])([$([N+](=O)[O-]),$(N(=O)=O)])([$([N+](=O)[O-]),$(N(=O)=O)])"
179
+ "tris_activated_aryl_ester","[$(O=[C,S]Oc1a([$(S(=O)(=O)),F,$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)O),$(C(=O)N)])a([$(S(=O)(=O)),F,$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)O),$(C(=O)N)])a([$(S(=O)(=O)),F,$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)O),$(C(=O)N)])aa1),$(O=[C,S]Oc1a([$(S(=O)(=O)),F,$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)O),$(C(=O)N)])a([$(S(=O)(=O)),F,$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)O),$(C(=O)N)])aaa([$(S(=O)(=O)),F,$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)O),$(C(=O)N)])1),$(O=[C,S]Oc1a([$(S(=O)(=O)),F,$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)O),$(C(=O)N)])aa([$(S(=O)(=O)),F,$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)O),$(C(=O)N)])a([$(S(=O)(=O)),F,$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)O),$(C(=O)N)])a1),$(O=[C,S]Oc1a([$(S(=O)(=O)),F,$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)O),$(C(=O)N)])aa([$(S(=O)(=O)),F,$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)O),$(C(=O)N)])aa([$(S(=O)(=O)),F,$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)O),$(C(=O)N)])1)]"
180
+ "trisub_bis_act_olefin","[CH;!R;!$(C-N)]=C([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O))])([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O))])"
181
+ "vinyl_carbonyl_EWG","[C;!R]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])=[C;!R]([C;!R](=O))([!$([#8]);!$([#7])])"
data/filters/dundee.csv ADDED
@@ -0,0 +1,106 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ "alert_name","smarts"
2
+ "> 2 ester groups","C(=O)O[C,H1].C(=O)O[C,H1].C(=O)O[C,H1]"
3
+ "2-halo pyridine","n1c([F,Cl,Br,I])cccc1"
4
+ "acid halide","C(=O)[Cl,Br,I,F]"
5
+ "acyclic C=C-O","C=[C!r]O"
6
+ "acyl cyanide","N#CC(=O)"
7
+ "acyl hydrazine","C(=O)N[NH2]"
8
+ "aldehyde","[CH1](=O)"
9
+ "Aliphatic long chain","[R0;D2][R0;D2][R0;D2][R0;D2]"
10
+ "alkyl halide","[CX4][Cl,Br,I]"
11
+ "amidotetrazole","c1nnnn1C=O"
12
+ "aniline","c1cc([NH2])ccc1"
13
+ "azepane","[CH2R2]1N[CH2R2][CH2R2][CH2R2][CH2R2][CH2R2]1"
14
+ "Azido group","N=[N+]=[N-]"
15
+ "Azo group","N#N"
16
+ "azocane","[CH2R2]1N[CH2R2][CH2R2][CH2R2][CH2R2][CH2R2][CH2R2]1"
17
+ "benzidine","[cR2]1[cR2][cR2]([Nv3X3,Nv4X4])[cR2][cR2][cR2]1[cR2]2[cR2][cR2][cR2]([Nv3X3,Nv4X4])[cR2][cR2]2"
18
+ "beta-keto/anhydride","[C,c](=O)[CX4,CR0X3,O][C,c](=O)"
19
+ "biotin analogue","C12C(NC(N1)=O)CSC2"
20
+ "Carbocation/anion","[C+,c+,C-,c-]"
21
+ "catechol","c1c([OH])c([OH,NH2,NH])ccc1"
22
+ "charged oxygen or sulfur atoms","[O+,o+,S+,s+]"
23
+ "chinone","C1(=[O,N])C=CC(=[O,N])C=C1"
24
+ "chinone","C1(=[O,N])C(=[O,N])C=CC=C1"
25
+ "conjugated nitrile group","C=[C!r]C#N"
26
+ "crown ether","[OR2,NR2]@[CR2]@[CR2]@[OR2,NR2]@[CR2]@[CR2]@[OR2,NR2]"
27
+ "cumarine","c1ccc2c(c1)ccc(=O)o2"
28
+ "cyanamide","N[CH2]C#N"
29
+ "cyanate/aminonitrile/thiocyanate","[N,O,S]C#N"
30
+ "cyanohydrins","N#CC[OH]"
31
+ "cycloheptane","[CR2]1[CR2][CR2][CR2][CR2][CR2][CR2]1"
32
+ "cycloheptane","[CR2]1[CR2][CR2]cc[CR2][CR2]1"
33
+ "cyclooctane","[CR2]1[CR2][CR2][CR2][CR2][CR2][CR2][CR2]1"
34
+ "cyclooctane","[CR2]1[CR2][CR2]cc[CR2][CR2][CR2]1"
35
+ "diaminobenzene","[cR2]1[cR2]c([N+0X3R0,nX3R0])c([N+0X3R0,nX3R0])[cR2][cR2]1"
36
+ "diaminobenzene","[cR2]1[cR2]c([N+0X3R0,nX3R0])[cR2]c([N+0X3R0,nX3R0])[cR2]1"
37
+ "diaminobenzene","[cR2]1[cR2]c([N+0X3R0,nX3R0])[cR2][cR2]c1([N+0X3R0,nX3R0])"
38
+ "diazo group","[N!R]=[N!R]"
39
+ "diketo group","[C,c](=O)[C,c](=O)"
40
+ "disulphide","SS"
41
+ "enamine","[CX2R0][NX3R0]"
42
+ "ester of HOBT","C(=O)Onnn"
43
+ "four member lactones","C1(=O)OCC1"
44
+ "halogenated ring","c1cc([Cl,Br,I,F])cc([Cl,Br,I,F])c1[Cl,Br,I,F]"
45
+ "halogenated ring","c1ccc([Cl,Br,I,F])c([Cl,Br,I,F])c1[Cl,Br,I,F]"
46
+ "heavy metal","[Hg,Fe,As,Sb,Zn,Se,se,Te,B,Si]"
47
+ "het-C-het not in ring","[NX3R0,NX4R0,OR0,SX2R0][CX4][NX3R0,NX4R0,OR0,SX2R0]"
48
+ "hydantoin","C1NC(=O)NC(=O)1"
49
+ "hydrazine","N[NH2]"
50
+ "hydroquinone","[OH]c1ccc([OH,NH2,NH])cc1"
51
+ "hydroxamic acid","C(=O)N[OH]"
52
+ "imine","C=[N!R]"
53
+ "imine","N=[CR0][N,n,O,S]"
54
+ "iodine","I"
55
+ "isocyanate","N=C=O"
56
+ "isolated alkene","[$([CH2]),$([CH][CX4]),$(C([CX4])[CX4])]=[$([CH2]),$([CH][CX4]),$(C([CX4])[CX4])]"
57
+ "ketene","C=C=O"
58
+ "methylidene-1,3-dithiole","S1C=CSC1=S"
59
+ "Michael acceptor","C=!@CC=[O,S]"
60
+ "Michael acceptor","[$([CH]),$(CC)]#CC(=O)[C,c]"
61
+ "Michael acceptor","[$([CH]),$(CC)]#CS(=O)(=O)[C,c]"
62
+ "Michael acceptor","C=C(C=O)C=O"
63
+ "Michael acceptor","[$([CH]),$(CC)]#CC(=O)O[C,c]"
64
+ "N oxide","[NX2,nX3][OX1]"
65
+ "N-acyl-2-amino-5-mercapto-1,3,4-thiadiazole","s1c(S)nnc1NC=O"
66
+ "N-C-halo","NC[F,Cl,Br,I]"
67
+ "N-halo","[NX3,NX4][F,Cl,Br,I]"
68
+ "N-hydroxyl pyridine","n[OH]"
69
+ "nitro group","[N+](=O)[O-]"
70
+ "N-nitroso","[#7]-N=O"
71
+ "oxime","[C,c]=N[OH]"
72
+ "oxime","[C,c]=NOC=O"
73
+ "Oxygen-nitrogen single bond","[OR0,NR0][OR0,NR0]"
74
+ "perfluorinated chain","[CX4](F)(F)[CX4](F)F"
75
+ "peroxide","OO"
76
+ "phenol ester","c1ccccc1OC(=O)[#6]"
77
+ "phenyl carbonate","c1ccccc1OC(=O)O"
78
+ "phosphor","P"
79
+ "phthalimide","[cR,CR]~C(=O)NC(=O)~[cR,CR]"
80
+ "Polycyclic aromatic hydrocarbon","a1aa2a3a(a1)A=AA=A3=AA=A2"
81
+ "Polycyclic aromatic hydrocarbon","a21aa3a(aa1aaaa2)aaaa3"
82
+ "Polycyclic aromatic hydrocarbon","a31a(a2a(aa1)aaaa2)aaaa3"
83
+ "polyene","[CR0]=[CR0][CR0]=[CR0]"
84
+ "quaternary nitrogen","[s,S,c,C,n,N,o,O]~[nX3+,NX3+](~[s,S,c,C,n,N])~[s,S,c,C,n,N]"
85
+ "quaternary nitrogen","[s,S,c,C,n,N,o,O]~[n+,N+](~[s,S,c,C,n,N,o,O])(~[s,S,c,C,n,N,o,O])~[s,S,c,C,n,N,o,O]"
86
+ "quaternary nitrogen","[*]=[N+]=[*]"
87
+ "saponine derivative","O1CCCCC1OC2CCC3CCCCC3C2"
88
+ "silicon halogen","[Si][F,Cl,Br,I]"
89
+ "stilbene","c1ccccc1C=Cc2ccccc2"
90
+ "sulfinic acid","[SX3](=O)[O-,OH]"
91
+ "Sulfonic acid","[C,c]S(=O)(=O)O[C,c]"
92
+ "Sulfonic acid","S(=O)(=O)[O-,OH]"
93
+ "sulfonyl cyanide","S(=O)(=O)C#N"
94
+ "sulfur oxygen single bond","[SX2]O"
95
+ "sulphate","OS(=O)(=O)[O-]"
96
+ "Sulphur-nitrogen single bond","[SX2H0][N]"
97
+ "Thiobenzothiazole","c12ccccc1(SC(S)=N2)"
98
+ "thiobenzothiazole","c12ccccc1(SC(=S)N2)"
99
+ "Thiocarbonyl group","[C,c]=S"
100
+ "thioester","SC=O"
101
+ "thiol","[S-]"
102
+ "thiol","[SH]"
103
+ "Three-membered heterocycle","*1[O,S,N]*1"
104
+ "triflate","OS(=O)(=O)C(F)(F)F"
105
+ "triphenyl methylsilyl","[SiR0,CR0](c1ccccc1)(c2ccccc2)(c3ccccc3)"
106
+ "triple bond","C#C"
data/filters/glaxo.csv ADDED
@@ -0,0 +1,56 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ "alert_name","smarts"
2
+ "R1 Reactive alkyl halides","[Br,Cl,I][CX4;CH,CH2]"
3
+ "R2 Acid halides","[S,C](=[O,S])[F,Br,Cl,I]"
4
+ "R3 Carbazides","O=CN=[N+]=[N-]"
5
+ "R4 Sulphate esters","COS(=O)O[C,c]"
6
+ "R5 Sulphonates","COS(=O)(=O)[C,c]"
7
+ "R6 Acid anhydrides","C(=O)OC(=O)"
8
+ "R7 Peroxides","OO"
9
+ "R8 Pentafluorophenyl esters","C(=O)Oc1c(F)c(F)c(F)c(F)c1(F)"
10
+ "R9 Paranitrophenyl esters","C(=O)Oc1ccc(N(=O)~[OX1])cc1"
11
+ "R10 esters of HOBT","C(=O)Onnn"
12
+ "R11 Isocyanates & Isothiocyanates","N=C=[S,O]"
13
+ "R12 Triflates","OS(=O)(=O)C(F)(F)F"
14
+ "R13 lawesson's reagent and derivatives","P(=S)(S)S"
15
+ "R14 phosphoramides","NP(=O)(N)N"
16
+ "R15 Aromatic azides","cN=[N+]=[N-]"
17
+ "R16 beta carbonyl quaternary Nitrogen","C(=O)C[N+,n+]"
18
+ "R17 acylhydrazide","[N;R0][N;R0]C(=O)"
19
+ "R18 Quaternary C, Cl, I, P or S","[C+,Cl+,I+,P+,S+]"
20
+ "R19 Phosphoranes","C=P"
21
+ "R20 Chloramidines","[Cl]C([C&R0])=N"
22
+ "R21 Nitroso","[N&D2](=O)"
23
+ "R22 P/S Halides","[P,S][Cl,Br,F,I]"
24
+ "R23 Carbodiimide","N=C=N"
25
+ "R24 Isonitrile","[N+]#[C-]"
26
+ "R25 Triacyloximes","C(=O)N(C(=O))OC(=O)"
27
+ "R26 Cyanohydrins","N#CC[OH]"
28
+ "R27 Acyl cyanides","N#CC(=O)"
29
+ "R28 Sulfonyl cyanides","S(=O)(=O)C#N"
30
+ "R29 Cyanophosphonates","P(OCC)(OCC)(=O)C#N"
31
+ "R30 Azocyanamides","[N;R0]=[N;R0]C#N"
32
+ "R31 Azoalkanals","[N;R0]=[N;R0]CC=O"
33
+ "I1 Aliphatic methylene chains 7 or more long","[CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0]"
34
+ "I2 Compounds with 4 or more acidic groups","[C,S,P](=O)[OH].[C,S,P](=O)[OH].[C,S,P](=O)[OH].[C,S,P](=O)[OH]"
35
+ "I3 Crown ethers","[O;R1][C;R1][C;R1][O;R1][C;R1][C;R1][O;R1]"
36
+ "I4 Disulphides","SS"
37
+ "I5 Thiols","[SH]"
38
+ "I6 Epoxides, Thioepoxides, Aziridines","C1[O,S,N]C1"
39
+ "I7 2,4,5 trihydroxyphenyl","c([OH])c([OH])c([OH])"
40
+ "I8 2,3,4 trihydroxyphenyl","c([OH])c([OH])cc([OH])"
41
+ "I9 Hydrazothiourea","N=NC(=S)N"
42
+ "I10 Thiocyanate","SC#N"
43
+ "I11 Benzylic quaternary Nitrogen","cC[N+]"
44
+ "I12 Thioesters","C[O,S;R0][C;R0](=S)"
45
+ "I13 Cyanamides","N[CH2]C#N"
46
+ "I14 Four membered lactones","C1(=O)OCC1"
47
+ "I15 Di and Triphosphates","P(=O)([OH])OP(=O)[OH]"
48
+ "I16 Betalactams","N1CCC1=O"
49
+ "N1 Quinones","O=C1[#6]~[#6]C(=O)[#6]~[#6]1"
50
+ "N2 Polyenes","C=CC=CC=CC=C"
51
+ "N3 Saponin derivatives","O1CCCCC1OC2CCC3CCCCC3C2"
52
+ "N4 Cytochalasin derivatives","O=C1NCC2CCCCC21"
53
+ "N5 Cycloheximide derivatives","O=C1CCCC(N1)=O"
54
+ "N6 Monensin derivatives","O1CCCCC1C2CCCO2"
55
+ "N7 Cyanidin derivatives","[OH]c1cc([OH])cc2=[O+]C(=C([OH])Cc21)c3cc([OH])c([OH])cc3"
56
+ "N8 Squalestatin derivatives","C12OCCC(O1)CC2"
data/filters/mlsmr.csv ADDED
@@ -0,0 +1,117 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ "alert_name","smarts"
2
+ "anhydride","C(=O)OC(=O)"
3
+ "pentafluorophenyl ester","C(=O)Oc1c(F)c(F)c(F)c(F)c1(F)"
4
+ "p-nitrophenyl ester","C(=O)Oc1ccc([N+]([O-])=O)cc1"
5
+ "any carbazide","O=*N=[N+]=[N-]"
6
+ "HOBT ester","C(=O)Onnn"
7
+ "aromatic azide","cN=[N+]=[N-]"
8
+ "imine2","[#6,#8,#16]-[CH1]=[NH1]"
9
+ "sulfonyl cyanide","S(=O)(=O)C#N"
10
+ "azocyanamide","[N;R0]=[N;R0]C#N"
11
+ "cyanohydrin","N#CC[OH]"
12
+ "acyl cyanide","N#CC(=O)"
13
+ "acid halide","[S,C](=[O,S])[F,Br,Cl,I]"
14
+ "chloramidine","[Cl]C([C&R0])=N"
15
+ "P/S halide","[P,S][F,Cl,Br,I]"
16
+ "quaternary","[C+,Cl+,I+,P+,S+]"
17
+ "unacceptable atoms","[!#6;!#7;!#8;!#16;!#1;!#3;!#9;!#11;!#12;!#15;!#17;!#19;!#20;!#30;!#35]"
18
+ "triacyloxime","C(=O)N(C(=O))OC(=O)"
19
+ "b-carbonyl quaternary nitrogen","C(=O)CC[N+,n+]"
20
+ "benzylic quaternary nitrogen","cC[N+]"
21
+ "phosphorane","C=P"
22
+ "Lawesson reagent derivatives","P(=S)(S)S"
23
+ "cyanophosphonate","P(OCC)(OCC)(=O)C#N"
24
+ "sulfonate","COS(=O)(=O)[C,c]"
25
+ "Heteroaryl sulfonate","a-S(=O)(=O)-O[$([a&!#6]),$(c[a&!#6]),$(cc[a&!#6]),$(ccc[a&!#6]),$(cccc[a&!#6]),$(ccccc[a&!#6])]"
26
+ "sulfate ester","COS(=O)O[C,c]"
27
+ "triflate","OS(=O)(=O)C(F)(F)F"
28
+ "polyacidic","[C,S,P](=O)[OH].[C,S,P](=O)[OH].[C,S,P](=O)[OH].[C,S,P](=O)[OH]"
29
+ "Sulfonic acid","[OH]-S(=O)(=O)-*"
30
+ "thiol","[SH]"
31
+ "benzhydrol","[OH1]-C(-c1ccccc1)c2ccccc2"
32
+ "dihydroxybenzene","[OH1]c1ccc([OH1])cc1"
33
+ "2,3,4trihydroxyphenyl","c([OH])c([OH])c([OH])"
34
+ "2,4,5trihydroxyphenyl","c([OH])c([OH])cc([OH])"
35
+ "allene","*=C=*"
36
+ "Azide","N=N=N"
37
+ "azoalkanal","[N;R0]=[N;R0]CC=O"
38
+ "hydrazothiourea","N=NC(=S)N"
39
+ "Azo","N=N"
40
+ "aldehyde","[#6]-[CH1]=O"
41
+ "hemiacetal","[#6]-O[CH1](-[#6])[OH1]"
42
+ "acetal","[#6]-O[CH1](-[#6])O-[#6]"
43
+ "Ketone","[#6]-C(=O)-[#6]"
44
+ "Ester","[#6]-C(=O)O-[#6]"
45
+ "imine 1","[#6,#8,#16]-C(=[NH1])[#6,#8,#16]"
46
+ "Imine 3","C=[NH]"
47
+ "thioketone","CC(=S)C"
48
+ "thioester","C[O,S;R0][C;R0](=S)"
49
+ "thionoester","COC(=S)C"
50
+ "thioamide","CC(=S)N"
51
+ "thiourea","NC(=S)N"
52
+ "nitroso","[N&D2](=O)"
53
+ "long chain hydrocarbon","[CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0]"
54
+ "Long aliphatic chain","[N,C,S,O]!@[N,C,S,O]!@[N,C,S,O]!@[N,C,S,O]!@[N,C,S,O]!@[N,C,S,O]!@[N,C,S,O]"
55
+ "Unbranched chain","[$([A&D2]),$([A&D1])]!@[A&D2]!@[A&D2]!@[A&D2]!@[A&D2]!@[$([A&D2]),$([A&D1])]"
56
+ "polyene","C=CC=CC=CC=C"
57
+ "Dye 25","acC=&!@Cca"
58
+ "isonitrile","[N+]#[C-]"
59
+ "thiocyanate","SC#N"
60
+ "cyanamide","N[CH2]C#N"
61
+ "Dye 16 (1)","c([N+](=O)[O-])"
62
+ "nitro aromatic 2+","a-[N+](=O)[O-].a-[N+](=O)[O-]"
63
+ "Dye 29","O=[N+](-[O-])-caac-[$(N(C)C),$([NH]C),$([NH2])]"
64
+ "Dye 1 (1)","c1cccc(C(=O)[C,c]([#7])=,:[C,c]([#7])C2(=O))c12"
65
+ "Dye 7","N=C1[#6]:,=[#6]C(=[C,N])[#6]:,=[#6]1"
66
+ "Dye 11","*=,:[#6]C([#6]=,:*)[#6]=,:*"
67
+ "Dye 9","[a]c-[*]=&!@[*]-&!@C(=O)-&!@c[a]"
68
+ "Dye 32","c1cccc2C(=O)C(C:,=*)C(=O)c12"
69
+ "Dye 6","c12cccc(C(=O)C(ca)C(=O)3)c2c3ccc1"
70
+ "Dye 22","NS(=O)(=O)c1cccc([#7])c1"
71
+ "Dye 2","OCccCO"
72
+ "Dye 26","c1ccccc1-n2nnnc2[CH2]*"
73
+ "alkyl halide","[Br,Cl,I][CX4,CH,CH2,CH3]"
74
+ "Perhalo_ketone","O=CC(-[F,Cl,Br,I])([F,Cl,Br,I])-[F,Cl,Br,I]"
75
+ "Beta halo carbonyl","O=CCC[F,Cl,Br,I]"
76
+ "4-halopyridine","[F,Cl,Br][c]1:[c,n]:[c,n]:[n]:[c,n]:[c,n]1"
77
+ "2-halopyridine","[F,Cl,Br][c]1:[c,n]:[c,n]:[c,n]:[c,n]:[n]1"
78
+ "Hetero_hetero","*[N,S,O]-&!@[N,S,O][#6]"
79
+ "peroxide","OO"
80
+ "disulfide","SS"
81
+ "hydrazine","[#6]-[NH]-[NH]-[#6]"
82
+ "acyl hydrazine","[N;R0][N;R0]C(=O)"
83
+ "vinyl michael acceptor1","[#6]-[CH1]=C-C(=O)[#6,#7,#8]"
84
+ "vinyl michael acceptor2","[CH2]=C-C(=O)[#6,#7,#8]"
85
+ "michael acceptor 5","N#CC(=C)C#N"
86
+ "Michael acceptor 6","[#6,#7]-&!@[#6](=&!@[CH])-&!@C(=O)-&!@[C,N,O,S]"
87
+ "alkynyl michael acceptor1","[#6]-C#CC(=O)[#6,#7,#8]"
88
+ "alkynyl michael acceptor2","[CH1]#CC(=O)-[#6,#7,#8]"
89
+ "nitroalkane","C[N+](=O)[O-]"
90
+ "crown ether","[O;R1][C;R1][C;R1][O;R1][C;R1][C;R1][O;R1]"
91
+ "nitrate","[#6]-O-[N+](=O)[O-]"
92
+ "Oxalyl","O=C-&!@C=O"
93
+ "Dipeptide","*-C(=O)-&!@[NH]-C-&!@C(=O)-&!@[NH]-*"
94
+ "quaternary nitroxy","C[N+](-[O-])(C)C"
95
+ "Triphenylphosphine","a-P(-a)-a"
96
+ "Phosphoric acid","[OH]-P(=O)(-O)-*"
97
+ "Phosphoric ester","COP(=O)(-*)O"
98
+ "di/triphosphate","P(=O)([OH])OP(=O)[OH]"
99
+ "tri phosphoric esters","[#6]OP(=O)(*)O[#6].[#6]OP(=O)(*)O[#6].[#6]OP(=O)(*)O[#6]"
100
+ "phosphoramide","NP(=O)(N)N"
101
+ "Phenalene","c1(c)c2c(c)cccc2ccc1"
102
+ "(poly(azo(anthracene))","c12:[c,n]:[c,n]:[c,n]:[c,n]:c1[c,n]c3:[c,n]:[c,n]:[c,n]:[c,n]:c3[c,n]2"
103
+ "(poly(azo(phenanthrene))","c12:[c,n]:[c,n]:[c,n]:[c,n]:c1:[c,n]:[c,n]:c3:[c,n]:[c,n]:[c,n]:[c,n]:c23"
104
+ "Dye 31","a1aaac2ac3acac4aaac(c34)c12"
105
+ "Dye 4","c12ccccc1C(=O)c3ccccc3C2=O"
106
+ "Dye 8","c12cccc(C(=O)N(-&!@C)C(=O)3)c2c3ccc1"
107
+ "epoxide, aziridine, thioepoxide","C1[O,S,N]C1"
108
+ "propiolactone","C1(=O)OCC1"
109
+ "b-lactam","N1CCC1=O"
110
+ "cycloheximide","O=C1CCCC(N1)=O"
111
+ "aromatic Sulfonic ester","[#6,#7]-S(=O)(=O)Oc"
112
+ "quinone","[$([o,n]=c1ccc(=[o,n])cc1),$([O,N]=C1C=CC(=[O,N])C=C1),$([O,N]=C1[#6]:,=[#6]C(=[O,N])[#6]:,=[#6]1)]"
113
+ "saponin","O1CCCCC1OC2CCC3CCCCC3C2"
114
+ "monensin","O1CCCCC1C2CCCO2"
115
+ "squalestatin","C12OCCC(O1)CC2"
116
+ "cyanidin","[OH]c1cc([OH])cc2=[O+]C(=C([OH])Cc21)c3cc([OH])c([OH])cc3"
117
+ "cytochalasin","O=C1NCC2CCCCC21"
data/filters/pains.csv ADDED
@@ -0,0 +1,481 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ "alert_name","smarts"
2
+ "ene_six_het_A(483)","[#6]-1(-[#6](~[!#6&!#1]~[#6]-[!#6&!#1]-[#6]-1=[!#6&!#1])~[!#6&!#1])=[#6;!R]-[#1]"
3
+ "hzone_phenol_A(479)","c:1:c:c(:c(:c:c:1)-[#6]=[#7]-[#7])-[#8]-[#1]"
4
+ "anil_di_alk_A(478)","[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:1:c:c(:c(:[c;!H0,$(c-[#6](-[#1])-[#1]),$(c-[#8]-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1])](:c:1))-[#7])-[#1]"
5
+ "indol_3yl_alk(461)","[n;!H0,$(n-[#6;!H0;!H1])]:1(c(c(c:2:c:1:c:c:c:c:2-[#1])-[#6;X4]-[#1])-[$([#6](-[#1])-[#1]),$([#6]=,:[!#6&!#1]),$([#6](-[#1])-[#7]),$([#6](-[#1])(-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#7](-[#1])-[#6](-[#1])-[#1])])"
6
+ "quinone_A(370)","[!#6&!#1]=[#6]1[#6]=,:[#6][#6](=[!#6&!#1])[#6]=,:[#6]1"
7
+ "azo_A(324)","[#7;!R]=[#7]"
8
+ "imine_one_A(321)","[#6]-[#6](=[!#6&!#1;!R])-[#6](=[!#6&!#1;!R])-[$([#6]),$([#16](=[#8])=[#8])]"
9
+ "mannich_A(296)","[#7]-[#6;X4]-c:1:c:c:c:c:c:1-[#8]-[#1]"
10
+ "anil_di_alk_B(251)","c:1:c:c(:c:c:c:1-[#7](-[#6;X4])-[#6;X4])-[#6]=[#6]"
11
+ "anil_di_alk_C(246)","c:1:c:c(:c:c:c:1-[#8]-[#6;X4])-[#7;$([#7!H0]-[#6;X4]),$([#7](-[#6;X4])-[#6;X4])]"
12
+ "ene_rhod_A(235)","[#7]-1-[#6](=[#16])-[#16]-[#6](=[#6])-[#6]-1=[#8]"
13
+ "hzone_phenol_B(215)","c:1(:c:c:c(:c:c:1)-[#6]=[#7]-[#7])-[#8]-[#1]"
14
+ "ene_five_het_A(201)","[#6]-1(=[#6])-[#6]=[#7]-[!#6&!#1]-[#6]-1=[#8]"
15
+ "anil_di_alk_D(198)","c:1:c:c(:c:c:c:1-[#7](-[#6;X4])-[#6;X4])-[#6;X4]-[$([#8]-[#1]),$([#6]=[#6]-[#1]),$([#7](-[#6X4])-[#6;X4])]"
16
+ "imine_one_isatin(189)","[#8]=[#6]-2-[#6](=!@[#7]-[#7])-c:1:c:c:c:c:c:1-[#7]-2"
17
+ "anil_di_alk_E(186)","[#6](-[#1])-[#7](-[#6](-[#1])-[#1])-c:1:c(:c(:c(:[c;!H0,$(c-[#6](-[#1])-[#1])](:c:1-[#1]))-[#6&!H0;!H1,$([#6]-[#6;!H0])])-[#1])-[#1]"
18
+ "thiaz_ene_A(128)","[#6]-,:1(=,:[#6;!H0,$([#6]-[#6;!H0;!H1]),$([#6]-[#6]=[#8])]-,:[#16]-,:[#6](-,:[#7;!H0,$([#7]-[#6;!H0]),$([#7]-[#6]:[#6])]-,:1)=[#7;!R])-[$([#6](-[#1])-[#1]),$([#6]:[#6])]"
19
+ "pyrrole_A(118)","n2(-[#6]:1:[!#1]:[#6]:[#6]:[#6]:[#6]:1)c(cc(c2-[#6;X4])-[#1])-[#6;X4]"
20
+ "catechol_A(92)","c:1:c:c(:c(:c:c:1)-[#8]-[#1])-[#8]-[#1]"
21
+ "ene_five_het_B(90)","[#6]-1(=[#6])-[#6](-[#7]=[#6]-[#16]-1)=[#8]"
22
+ "imine_one_fives(89)","[#6]-1=[!#1]-[!#6&!#1]-[#6](-[#6]-1=[!#6&!#1;!R])=[#8]"
23
+ "ene_five_het_C(85)","[#6]-1(-[#6](-[#6]=[#6]-[!#6&!#1]-1)=[#6])=[!#6&!#1]"
24
+ "hzone_pipzn(79)","[#6]-[#7]-1-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])(-[#1])-[#6]-1(-[#1])-[#1])-[#7]=[#6](-[#1])-[#6]:[!#1]"
25
+ "keto_keto_beta_A(68)","c:1-2:c(:c:c:c:c:1)-[#6](=[#8])-[#6;X4]-[#6]-2=[#8]"
26
+ "hzone_pyrrol(64)","n1(-[#6])c(c(-[#1])c(c1-[#6]=[#7]-[#7])-[#1])-[#1]"
27
+ "ene_one_ene_A(57)","[#6]=!@[#6](-[!#1])-@[#6](=!@[!#6&!#1])-@[#6](=!@[#6])-[!#1]"
28
+ "cyano_ene_amine_A(56)","[#6](-[#6]#[#7])(-[#6]#[#7])-[#6](-[#7](-[#1])-[#1])=[#6]-[#6]#[#7]"
29
+ "ene_five_one_A(55)","c:1-2:c(:c:c:c:c:1)-[#6](=[#8])-[#6](=[#6])-[#6]-2=[#8]"
30
+ "cyano_pyridone_A(54)","[#6]-,:1(=,:[!#1]-,:[!#1]=,:[!#1]-,:[#7](-,:[#6]-,:1=[#16])-[#1])-[#6]#[#7]"
31
+ "anil_alk_ene(51)","c:1:c:c-2:c(:c:c:1)-[#6]-3-[#6](-[#6]-[#7]-2)-[#6]-[#6]=[#6]-3"
32
+ "amino_acridine_A(46)","c:1:c:2:c(:c:c:c:1):n:c:3:c(:c:2-[#7]):c:c:c:c:3"
33
+ "ene_five_het_D(46)","[#6]-1(=[#6])-[#6](=[#8])-[#7]-[#7]-[#6]-1=[#8]"
34
+ "thiophene_amino_Aa(45)","[#7](-[#1])(-[#1])-c:1:c(:c(:c(:s:1)-[!#1])-[!#1])-[#6]=[#8]"
35
+ "ene_five_het_E(44)","[#7]-[#6]=!@[#6]-2-[#6](=[#8])-c:1:c:c:c:c:c:1-[!#6&!#1]-2"
36
+ "sulfonamide_A(43)","c:1(:c(:c(:c(:c(:c:1-[#8]-[#1])-[F,Cl,Br,I])-[#1])-[F,Cl,Br,I])-[#1])-[#16](=[#8])(=[#8])-[#7]"
37
+ "thio_ketone(43)","[#6]-[#6](=[#16])-[#6]"
38
+ "sulfonamide_B(41)","c:1:c:c(:c:c:c:1-[#8]-[#1])-[#7](-[#1])-[#16](=[#8])=[#8]"
39
+ "anil_no_alk(40)","c:1(:c(:c(:c(:c(:c:1-[#1])-[#1])-[$([#8]),$([#7]),$([#6](-[#1])-[#1])])-[#1])-[#1])-[#7](-[#1])-[#1]"
40
+ "thiophene_amino_Ab(40)","[c;!H0,$(c-[#6](-[#1])-[#1]),$(c-[#6]:[#6])]:1:c(:c(:c(:s:1)-[#7](-[#1])-[#6](=[#8])-[#6])-[#6](=[#8])-[#8])-[$([#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1),$([#6]:1:[#16]:[#6]:[#6]:[#6]:1)]"
41
+ "het_pyridiniums_A(39)","[#7+]:1(:[#6]:[#6]:[!#1]:c:2:c:1:c(:[c;!H0,$(c-[#7])]:c:c:2)-[#1])-[$([#6](-[#1])(-[#1])-[#1]),$([#8;X1]),$([#6](-[#1])(-[#1])-[#6](-[#1])=[#6](-[#1])-[#1]),$([#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#8]-[#1]),$([#6](-[#1])(-[#1])-[#6](=[#8])-[#6]),$([#6](-[#1])(-[#1])-[#6](=[#8])-[#7](-[#1])-[#6]:[#6]),$([#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#1])]"
42
+ "anthranil_one_A(38)","c:1:c:c:c:c(:c:1-[#7&!H0;!H1,!$([#7]-[#6]=[#8])])-[#6](-[#6]:[#6])=[#8]"
43
+ "cyano_imine_A(37)","[#7](-[#1])-[#7]=[#6](-[#6]#[#7])-[#6]=[!#6&!#1;!R]"
44
+ "diazox_sulfon_A(36)","[#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"
45
+ "hzone_anil_di_alk(35)","[#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]),$([#6](-[#1])(-[#1])-[#6](-[#1])-[#8]-[#1])])-[#1])-[#1]"
46
+ "rhod_sat_A(33)","[#7]-1-[#6](=[#16])-[#16]-[#6;X4]-[#6]-1=[#8]"
47
+ "hzone_enamin(30)","[#7](-[#1])-[#7]=[#6]-[#6;!H0,$(*(-[#6])-[#6])]=[#6](-[#6])-!@[$([#7]),$([#8]-[#1])]"
48
+ "pyrrole_B(29)","n2(-[#6]:1:[!#1]:[#6]:[#6]:[#6]:[#6]:1)c(cc(c2-[#6]:[#6])-[#1])-[#6;X4]"
49
+ "thiophene_hydroxy(28)","s1ccc(c1)-[#8]-[#1]"
50
+ "cyano_pyridone_B(27)","[#6]-,:1(=,:[#6](-,:[#6](=[#8])-,:[#7]-,:[#6](=,:[#7]-,:1)-,:[!#6&!#1])-[#6]#[#7])-[#6]"
51
+ "imine_one_sixes(27)","[#6]-1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])=[#7]"
52
+ "dyes5A(27)","[#6](-[#1])(-[#1])-[#7]([#6]:[#6])~[#6][#6]=,:[#6]-[#6]~[#6][#7]"
53
+ "naphth_amino_A(25)","c:2:c:1:c:c:c:c-,:3:c:1:c(:c:c:2)-,:[#7]-,:[#6]=,:[#7]-,:3"
54
+ "naphth_amino_B(25)","c:2:c:1:c:c:c:c-3:c:1:c(:c:c:2)-[#7](-[#6;X4]-[#7]-3-[#1])-[#1]"
55
+ "ene_one_ester(24)","[#6]-[#6](=[#8])-[#6](-[#1])=[#6](-[#7](-[#1])-[#6])-[#6](=[#8])-[#8]-[#6]"
56
+ "thio_dibenzo(23)","[#16]=[#6]-1-[#6]=,:[#6]-[!#6&!#1]-[#6]=,:[#6]-1"
57
+ "cyano_cyano_A(23)","[#6](-[#6]#[#7])(-[#6]#[#7])-[#6](-[$([#6]#[#7]),$([#6]=[#7])])-[#6]#[#7]"
58
+ "hzone_acyl_naphthol(22)","c:1:2:c(:c(:c(:c(:c:1:c(:c(:c(:c:2-[#1])-[#8]-[#1])-[#6](=[#8])-[#7](-[#1])-[#7]=[#6])-[#1])-[#1])-[#1])-[#1])-[#1]"
59
+ "het_65_A(21)","[#8]=[#6]-c2c1nc(-[#6](-[#1])-[#1])cc(-[#8]-[#1])n1nc2"
60
+ "imidazole_A(19)","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]"
61
+ "ene_cyano_A(19)","[#6](-[#6]#[#7])(-[#6]#[#7])=[#6]-c:1:c:c:c:c:c:1"
62
+ "anthranil_acid_A(19)","c:1(:c:c:c:c:c:1-[#7](-[#1])-[#7]=[#6])-[#6](=[#8])-[#8]-[#1]"
63
+ "dyes3A(19)","[#7+]([#6]:[#6])=,:[#6]-[#6](-[#1])=[#6]-[#7](-[#6;X4])-[#6]"
64
+ "dhp_bis_amino_CN(19)","[#7](-[#1])(-[#1])-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](=[#6](-[#7](-[#1])-[#1])-[#16]-1)-[#6]#[#7]"
65
+ "het_6_tetrazine(18)","[#7]~[#6]:1:[#7]:[#7]:[#6](:[$([#7]),$([#6]-[#1]),$([#6]-[#7]-[#1])]:[$([#7]),$([#6]-[#7])]:1)-[$([#7]-[#1]),$([#8]-[#6](-[#1])-[#1])]"
66
+ "ene_one_hal(17)","[#6]-[#6]=[#6](-[F,Cl,Br,I])-[#6](=[#8])-[#6]"
67
+ "cyano_imine_B(17)","[#6](-[#6]#[#7])(-[#6]#[#7])=[#7]-[#7](-[#1])-c:1:c:c:c:c:c:1"
68
+ "thiaz_ene_B(17)","[#6]-,:1(=,:[#6](-!@[#6](=[#8])-[#7]-[#6](-[#1])-[#1])-,:[#16]-,:[#6](-,:[#7]-,:1-,:[$([#6](-[#1])(-[#1])-[#6](-[#1])=[#6](-[#1])-[#1]),$([#6]:[#6])])=[#16])-,:[$([#7]-[#6](=[#8])-[#6]:[#6]),$([#7](-[#1])-[#1])]"
69
+ "ene_rhod_B(16)","[#16]-1-[#6](=[#8])-[#7]-[#6](=[#8])-[#6]-1=[#6](-[#1])-[$([#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]),$([#6]:[#6]:[#6]:[#6]:[#6]:[#6]:[#6]:[#6]:[#6]:[#6]-[#8]-[#6](-[#1])-[#1]),$([#6]:1:[#6](-[#6](-[#1])-[#1]):[#7](-[#6](-[#1])-[#1]):[#6](-[#6](-[#1])-[#1]):[#6]:1)]"
70
+ "thio_carbonate_A(15)","[#8]-,:1-,:[#6](-,:[#16]-,:c:2:c-,:1:c:c:c(:c:2)-,:[$([#7]),$([#8])])=[$([#8]),$([#16])]"
71
+ "anil_di_alk_furan_A(15)","[#7](-[#6](-[#1])-[#1])(-[#6](-[#1])-[#1])-c:1:c(:c(:c(:o:1)-[#6]=[#7]-[#7](-[#1])-[#6]=[!#6&!#1])-[#1])-[#1]"
72
+ "ene_five_het_F(15)","c:1(:c:c:c:c:c:1)-[#6](-[#1])=!@[#6]-3-[#6](=[#8])-c:2:c:c:c:c:c:2-[#16]-3"
73
+ "anil_di_alk_F(14)","c:1:c:c(:c:c:c:1-[#6;X4]-c:2:c:c:c(:c:c:2)-[#7&H2,$([#7;!H0]-[#6;X4]),$([#7](-[#6X4])-[#6X4])])-[#7&H2,$([#7;!H0]-[#6;X4]),$([#7](-[#6X4])-[#6X4])]"
74
+ "hzone_anil(14)","c:1(:c(:c(:c(:c(:c:1-[#1])-[#1])-[#7](-[#1])-[#1])-[#1])-[#1])-[#6]=[#7]-[#7]-[#1]"
75
+ "het_5_pyrazole_OH(14)","c1(nn(c([c;!H0,$(c-[#6;!H0])]1)-[#8]-[#1])-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#1])-[#1])-[#1])-[#6;X4]"
76
+ "het_thio_666_A(13)","c:2(:c:1-[#16]-c:3:c(-[#7;!H0,$([#7]-[CH3]),$([#7]-[#6;!H0;!H1]-[#6;!H0])](-c:1:c(:c(:c:2-[#1])-[#1])-[#1])):[c;!H0,$(c~[#7](-[#1])-[#6;X4]),$(c(cc)(cc)~[#6]:[#6])](:[c;!H0,$(c(cc)(cc)~[#6]:[#6])]:[c;!H0,$(c-[#7](-[#1])-[#1]),$(c-[#8]-[#6;X4])]:c:3-[#1]))-[#1]"
77
+ "styrene_A(13)","[#6]-2-[#6]-c:1:c(:c:c:c:c:1)-[#6](-c:3:c:c:c:c:c-2:3)=[#6]-[#6]"
78
+ "ene_rhod_C(13)","[#16]-1-[#6](=[#7]-[#6]:[#6])-[#7;!H0,$([#7]-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#8]),$([#7]-[#6]:[#6])]-[#6](=[#8])-[#6]-1=[#6](-[#1])-[$([#6]:[#6]:[#6]-[#17]),$([#6]:[!#6&!#1])]"
79
+ "dhp_amino_CN_A(13)","[#7](-[#1])(-[#1])-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](=[#6](-[#6]=[#6])-[#8]-1)-[#6](-[#1])-[#1]"
80
+ "cyano_imine_C(12)","[#8]=[#16](=[#8])-[#6](-[#6]#[#7])=[#7]-[#7]-[#1]"
81
+ "thio_urea_A(12)","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"
82
+ "thiophene_amino_B(12)","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]),$([#6](:[#7]):[#7])]"
83
+ "keto_keto_beta_B(12)","[#6;X4]-1-[#6](=[#8])-[#7]-[#7]-[#6]-1=[#8]"
84
+ "keto_phenone_A(11)","c:1:c-3:c(:c:c:c:1)-[#6]:2:[#7]:[!#1]:[#6]:[#6]:[#6]:2-[#6]-3=[#8]"
85
+ "cyano_pyridone_C(11)","[#6]-1(-[#6](=[#6](-[#6]#[#7])-[#6](~[#8])~[#7]~[#6]-1~[#8])-[#6](-[#1])-[#1])=[#6](-[#1])-[#6]:[#6]"
86
+ "thiaz_ene_C(11)","[#6]-,:1(=,:[#6](-!@[#6]=[#7])-,:[#16]-,:[#6](-,:[#7]-,:1)=[#8])-[$([F,Cl,Br,I]),$([#7+](:[#6]):[#6])]"
87
+ "hzone_thiophene_A(11)","c:1:2:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1]):[!#6&!#1]:[#6;!H0,$([#6]-[OH]),$([#6]-[#6;H2,H3])](:[#6]:2-[#6](-[#1])=[#7]-[#7](-[#1])-[$([#6]:1:[#7]:[#6]:[#6](-[#1]):[#16]:1),$([#6]:[#6](-[#1]):[#6]-[#1]),$([#6]:[#7]:[#6]:[#7]:[#6]:[#7]),$([#6]:[#7]:[#7]:[#7]:[#7])])"
88
+ "ene_quin_methide(10)","[!#1]:[!#1]-[#6;!H0,$([#6]-[#6]#[#7])]=[#6]-1-[#6]=,:[#6]-[#6](=[$([#8]),$([#7;!R])])-[#6]=,:[#6]-1"
89
+ "het_thio_676_A(10)","c:1:c:c-2:c(:c:c:1)-[#6]-[#6](-c:3:c(-[#16]-2):c(:c(-[#1]):[c;!H0,$(c-[#8]),$(c-[#16;X2]),$(c-[#6;X4]),$(c-[#7;H2,H3,$([#7!H0]-[#6;X4]),$([#7](-[#6;X4])-[#6;X4])])](:c:3-[#1]))-[#1])-[#7;H2,H3,$([#7;!H0](-[#6])-[#6;X4]),$([#7](-[#6])(-[#6;X4])-[#6;X4])]"
90
+ "ene_five_het_G(10)","[#6]-1(=[#8])-[#6](=[#6](-[#1])-[$([#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1),$([#6]:1:[#6]:[#6]:[#6]:[!#6&!#1]:1)])-[#7]=[#6](-[!#1]:[!#1]:[!#1])-[$([#16]),$([#7]-[!#1]:[!#1])]-1"
91
+ "acyl_het_A(9)","[#7+](:[!#1]:[!#1]:[!#1])-[!#1]=[#8]"
92
+ "anil_di_alk_G(9)","[#6;X4]-[#7](-[#6;X4])-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6]2=,:[#7][#6]:[#6]:[!#1]2)-[#1])-[#1]"
93
+ "dhp_keto_A(9)","[#7;!H0,$([#7]-[#6;X4])]-1-[#6]=,:[#6](-[#6](=[#8])-[#6]:[#6]:[#6])-[#6](-[#6])-[#6](=[#6]-1-[#6](-[#1])(-[#1])-[#1])-[$([#6]=[#8]),$([#6]#[#7])]"
94
+ "thio_urea_B(9)","c:1:c:c:c:c:c:1-[#7](-[#1])-[#6](=[#16])-[#7](-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:2:c:c:c:c:c:2"
95
+ "anil_alk_bim(9)","c:1:3:c(:c(:c(:c(:c:1-[#1])-[#1])-[#7](-[#1])-[#6](-[#1])(-[#1])-c:2:c:c:c:c:c:2)-[#1]):n:c(-[#1]):n:3-[#6]"
96
+ "imine_imine_A(9)","c:1:c:c-2:c(:c:c:1)-[#7]=[#6]-[#6]-2=[#7;!R]"
97
+ "thio_urea_C(9)","c:1(:c:c:c:c:c:1)-[#7](-[#1])-[#6](=[#16])-[#7]-[#7](-[#1])-[#6](=[#8])-[#6]-,:2:[!#1]:[!#6&!#1]:[#6]:[#6]-,:2"
98
+ "imine_one_fives_B(9)","[#7;!R]=[#6]-2-[#6](=[#8])-c:1:c:c:c:c:c:1-[#16]-2"
99
+ "dhp_amino_CN_B(9)","[$([#7](-[#1])-[#1]),$([#8]-[#1])]-[#6]-2=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-c:1:c(:n(-[#6]):n:c:1)-[#8]-2"
100
+ "anil_OC_no_alk_A(8)","[#7](-[#1])(-[#1])-c:1:c(:c(:c(:n:c:1-[#1])-[#8]-c:2:c:c:c:c:c:2)-[#1])-[#1]"
101
+ "het_thio_66_one(8)","[#6](=[#8])-[#6]-1=[#6]-[#7]-c:2:c(-[#16]-1):c:c:c:c:2"
102
+ "styrene_B(8)","c:1:c:c-2:c(:c:c:1)-[#6](-c:3:c(-[$([#16;X2]),$([#6;X4])]-2):c:c:[c;!H0,$(c-[#17]),$(c-[#6;X4])](:c:3))=[#6]-[#6]"
103
+ "het_thio_5_A(8)","[#6](-[#1])(-[#1])-[#16;X2]-c:1:n:c(:c(:n:1-!@[#6](-[#1])-[#1])-c:2:c:c:c:c:c:2)-[#1]"
104
+ "anil_di_alk_ene_A(8)","[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-[#6]-2=[#6](-[#1])-c:1:c(:c:c:c:c:1)-[#16;X2]-c:3:c-2:c:c:c:c:3"
105
+ "ene_rhod_D(8)","[#16]-1-[#6](=!@[#7;!H0,$([#7]-[#7](-[#1])-[#6]:[#6])])-[#7;!H0,$([#7]-[#6]:[#7]:[#6]:[#6]:[#16])]-[#6](=[#8])-[#6]-1=[#6](-[#1])-[#6]:[#6]-[$([#17]),$([#8]-[#6]-[#1])]"
106
+ "ene_rhod_E(8)","[#16]-1-[#6](=[#8])-[#7]-[#6](=[#16])-[#6]-1=[#6](-[#1])-[#6]:[#6]"
107
+ "anil_OH_alk_A(8)","c:1:c(:c:c:c:c:1)-[#6](-[#1])(-[#1])-[#7](-[#1])-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#8]-[#1])-[#1])-[#1]"
108
+ "pyrrole_C(8)","n1(-[#6;X4])c(c(-[#1])c(c1-[#6]:[#6])-[#1])-[#6](-[#1])-[#1]"
109
+ "thio_urea_D(8)","c:1(:c:c:c:c:c:1)-[#7](-[#1])-[#6](=[#16])-[#7]-[#7](-[#1])-c:2:c:c:c:c:c:2"
110
+ "thiaz_ene_D(8)","[#7](-c:1:c:c:c:c:c:1)-c2[n+]c(cs2)-c:3:c:c:c:c:c:3"
111
+ "ene_rhod_F(8)","n:1:c:c:c(:c:1-[#6](-[#1])-[#1])-[#6](-[#1])=[#6]-2-[#6](=[#8])-[#7]-[#6](=[!#6&!#1])-[#7]-2"
112
+ "thiaz_ene_E(8)","[#6]-,:1(=,:[#6](-[#6](-[#1])(-[#6])-[#6])-,:[#16]-,:[#6](-,:[#7;!H0,$([#7]-[#6;!H0;!H1])]-,:1)=[#8])-[#16]-[#6;R]"
113
+ "het_65_B(7)","[!#1]:,-1:[!#1]-,:2:[!#1](:[!#1]:[!#1]:[!#1]:,-1)-,:[#7](-[#1])-,:[#7](-,:[#6]-,:2=[#8])-[#6]"
114
+ "keto_keto_beta_C(7)","c:1:c:c-2:c(:c:c:1)-[#6](=[#6](-[#6]-2=[#8])-[#6])-[#8]-[#1]"
115
+ "het_66_A(7)","c:2:c:c:1:n:n:c(:n:c:1:c:c:2)-[#6](-[#1])(-[#1])-[#6]=[#8]"
116
+ "thio_urea_E(7)","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"
117
+ "thiophene_amino_C(7)","[#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]"
118
+ "hzone_phenone(7)","[#6](-c:1:c(:c(:[c;!H0,$(c-[#6;X4])]:c:c:1-[#1])-[#1])-[#1])(-c:2:c(:c(:[c;!H0,$(c-[#17])](:c(:c:2-[#1])-[#1]))-[#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])]"
119
+ "ene_rhod_G(7)","[#8](-[#1])-[#6](=[#8])-c:1:c:c(:c:c:c:1)-[#6]:[!#1]:[#6]-[#6](-[#1])=[#6]-2-[#6](=[!#6&!#1])-[#7]-[#6](=[!#6&!#1])-[!#6&!#1]-2"
120
+ "ene_cyano_B(7)","[#6]-1(=[#6]-[#6](-c:2:c:c(:c(:n:c-1:2)-[#7](-[#1])-[#1])-[#6]#[#7])=[#6])-[#6]#[#7]"
121
+ "dhp_amino_CN_C(7)","[#7](-[#1])(-[#1])-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](=[#6](-[#6]:[#6])-[#8]-1)-[#6]#[#7]"
122
+ "het_5_A(7)","[#7]-2(-c:1:c:c:c:c:c:1)-[#7]=[#6](-[#6]=[#8])-[#6;X4]-[#6]-2=[#8]"
123
+ "ene_five_het_H(6)","[#7]-1=[#6]-[#6](-[#6](-[#7]-1)=[#16])=[#6]"
124
+ "thio_amide_A(6)","c1(coc(c1-[#1])-[#6](=[#16])-[#7]-2-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[!#1]-[#6](-[#1])(-[#1])-[#6]-2(-[#1])-[#1])-[#1]"
125
+ "ene_cyano_C(6)","[#6]=[#6](-[#6]#[#7])-[#6](=[#7]-[#1])-[#7]-[#7]"
126
+ "hzone_furan_A(6)","c:1(:c(:c(:[c;!H0,$(c-[#6;!H0;!H1])](:o:1))-[#1])-[#1])-[#6;!H0,$([#6]-[#6;!H0;!H1])]=[#7]-[#7](-[#1])-c:2:n:c:c:s:2"
127
+ "anil_di_alk_H(6)","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]"
128
+ "het_65_C(6)","n2c1ccccn1c(c2-[$([#6](-[!#1])=[#6](-[#1])-[#6]:[#6]),$([#6]:[#8]:[#6])])-[#7]-[#6]:[#6]"
129
+ "thio_urea_F(6)","[#6]-1-[#7](-[#1])-[#7](-[#1])-[#6](=[#16])-[#7]-[#7]-1-[#1]"
130
+ "ene_five_het_I(6)","c:1(:c:c:c:o:1)-[#6](-[#1])=!@[#6]-3-[#6](=[#8])-c:2:c:c:c:c:c:2-[!#6&!#1]-3"
131
+ "keto_keto_gamma(5)","[#8]=[#6]-1-[#6;X4]-[#6]-[#6](=[#8])-c:2:c:c:c:c:c-1:2"
132
+ "quinone_B(5)","c:1:c:c-2:c(:c:c:1)-[#6](-c3cccc4noc-2c34)=[#8]"
133
+ "het_6_pyridone_OH(5)","[#8](-[#1])-c:1:n:c(:c:c:c:1)-[#8]-[#1]"
134
+ "hzone_naphth_A(5)","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]"
135
+ "thio_ester_A(5)","[#6]-,:1=,:[#6](-,:[#16]-,:[#6](-,:[#6]=,:[#6]-,:1)=[#16])-,:[#7]"
136
+ "ene_misc_A(5)","[#6]-1=[#6]-[#6](-[#8]-[#6]-1-[#8])(-[#8])-[#6]"
137
+ "cyano_pyridone_D(5)","[#8]=[#6]-,:1-,:[#6](=,:[#6]-,:[#6](=,:[#7]-,:[#7]-,:1)-,:[#6]=[#8])-[#6]#[#7]"
138
+ "het_65_Db(5)","c3cn1c(nc(c1-[#7]-[#6])-c:2:c:c:c:c:n:2)cc3"
139
+ "het_666_A(5)","[#7]-2-c:1:c:c:c:c:c:1-[#6](=[#7])-c:3:c-2:c:c:c:c:3"
140
+ "diazox_sulfon_B(5)","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"
141
+ "anil_NH_alk_A(5)","c:1(:c(:c-,:2:c(:c(:c:1-[#1])-[#1])-,:[#7](-,:[#6](-,:[#7]-,:2-[#1])=[#8])-[#1])-[#1])-[#7](-[#1])-[#6](-[#1])-[#1]"
142
+ "sulfonamide_C(5)","c:1(:c(:c-3:c(:c(:c:1-[#7](-[#1])-[#16](=[#8])(=[#8])-c:2:c:c:c(:c:c:2)-[!#6&!#1])-[#1])-[#8]-[#6](-[#8]-3)(-[#1])-[#1])-[#1])-[#1]"
143
+ "het_thio_N_55(5)","[#6](-[#1])-[#6]:2:[#7]:[#7](-c:1:c:c:c:c:c:1):[#16]:3:[!#6&!#1]:[!#1]:[#6]:[#6]:2:3"
144
+ "keto_keto_beta_D(5)","[#8]=[#6]-[#6]=[#6](-[#1])-[#8]-[#1]"
145
+ "ene_rhod_H(5)","[#7]-,:1-,:2-,:[#6](=,:[#7]-,:[#6](=[#8])-,:[#6](=,:[#7]-,:1)-[#6](-[#1])-[#1])-,:[#16]-,:[#6](=[#6](-[#1])-[#6]:[#6])-,:[#6]-,:2=[#8]"
146
+ "imine_ene_A(5)","[#6]:[#6]-[#6](-[#1])=[#6](-[#1])-[#6](-[#1])=[#7]-[#7](-[#6;X4])-[#6;X4]"
147
+ "het_thio_656a(5)","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]"
148
+ "pyrrole_D(5)","n1(-[#6])c(c(-[#1])c(c1-[#6](-[#1])(-[#1])-[#7](-[#1])-[#6](=[#16])-[#7]-[#1])-[#1])-[#1]"
149
+ "pyrrole_E(5)","n2(-[#6]:1:[!#1]:[!#6&!#1]:[!#1]:[#6]:1-[#1])c(c(-[#1])c(c2-[#6;X4])-[#1])-[#6;X4]"
150
+ "thio_urea_G(5)","c:1(:c:c:c:c:c:1)-[#7](-[#1])-[#6](=[#16])-[#7]-[#7](-[#1])-[#6]([#7;R])[#7;R]"
151
+ "anisol_A(5)","c:1(:c(:c(:c(:c(:[c;!H0,$(c-[#6](-[#1])-[#1])]:1)-[#1])-[#8]-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[$([#7](-[#1])-[#6](=[#8])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1]),$([#6](-[#1])(-[#6](-[#1])-[#1])-[#7](-[#1])-[#6](=[#16])-[#7]-[#1])])-[#1])-[#8]-[#6](-[#1])-[#1]"
152
+ "pyrrole_F(5)","n2(-[#6]:1:[#6](-[#6]#[#7]):[#6]:[#6]:[!#6&!#1]:1)c(c(-[#1])c(c2)-[#1])-[#1]"
153
+ "dhp_amino_CN_D(5)","[#7](-[#1])(-[#1])-[#6]-2=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-c:1:c(:c:c:s:1)-[#8]-2"
154
+ "thiazole_amine_A(4)","[#7](-[#1])-c:1:n:c(:c:s:1)-c:2:c:n:c(-[#7](-[#1])-[#1]):s:2"
155
+ "het_6_imidate_A(4)","[#7]=[#6]-,:1-,:[#7](-[#1])-,:[#6](=,:[#6](-[#7]-[#1])-,:[#7]=,:[#7]-,:1)-[#7]-[#1]"
156
+ "anil_OC_no_alk_B(4)","c:1:c(:c:2:c(:c:c:1):c:c:c:c:2)-[#8]-c:3:c(:c(:c(:c(:c:3-[#1])-[#1])-[#7]-[#1])-[#1])-[#1]"
157
+ "styrene_C(4)","c:1:c:c-2:c(:c:c:1)-[#6]-[#16]-c3c(-[#6]-2=[#6])ccs3"
158
+ "azulene(4)","c:2:c:c:c:1:c(:c:c:c:1):c:c:2"
159
+ "furan_acid_A(4)","c:1(:c(:c(:c(:o:1)-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#8]-[#6]:[#6])-[#1])-[#6](=[#8])-[#8]-[#1]"
160
+ "cyano_pyridone_E(4)","[!#1]:[#6]-[#6]-,:1=,:[#6](-[#1])-,:[#6](=,:[#6](-[#6]#[#7])-,:[#6](=[#8])-,:[#7]-,:1-[#1])-[#6]:[#8]"
161
+ "anil_alk_thio(4)","[#6]-1-3=[#6](-[#6](-[#7]-c:2:c:c:c:c:c-1:2)(-[#6])-[#6])-[#16]-[#16]-[#6]-3=[!#1]"
162
+ "anil_di_alk_I(4)","c:1(:c(:c(:c(:c(:c:1-[#7](-[#1])-[#6](=[#8])-c:2:c:c:c:c:c:2)-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#1])-[#1]"
163
+ "het_thio_6_furan(4)","[#6](-[#1])(-[#1])-[#16;X2]-c:1:n:n:c(:c(:n:1)-c:2:c(:c(:c(:o:2)-[#1])-[#1])-[#1])-c:3:c(:c(:c(:o:3)-[#1])-[#1])-[#1]"
164
+ "anil_di_alk_ene_B(4)","[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-[#6]-2=[#6]-c:1:c(:c:c:c:c:1)-[#6]-2(-[#1])-[#1]"
165
+ "imine_one_B(4)","[#7](-[#1])(-c:1:c:c:c:c:c:1)-[#7]=[#6](-[#6](=[#8])-[#6](-[#1])-[#1])-[#7](-[#1])-[$([#7]-[#1]),$([#6]:[#6])]"
166
+ "anil_OC_alk_A(4)","c:1:2:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1]):o:c:3:c(-[#1]):c(:c(-[#8]-[#6](-[#1])-[#1]):c(:c:2:3)-[#1])-[#7](-[#1])-[#6](-[#1])-[#1]"
167
+ "ene_five_het_J(4)","[#16]=[#6]-,:1-,:[#7](-[#1])-,:[#6]=,:[#6]-,:[#6]-2=,:[#6]-,:1-[#6](=[#8])-[#8]-[#6]-2=[#6]-[#1]"
168
+ "pyrrole_G(4)","n2(-c:1:c(:c:c(:c(:c:1)-[#1])-[$([#7](-[#1])-[#1]),$([#6]:[#7])])-[#1])c(c(-[#1])c(c2-[#1])-[#1])-[#1]"
169
+ "ene_five_het_K(4)","n1(-[#6])c(c(-[#1])c(c1-[#6](-[#1])=[#6]-2-[#6](=[#8])-[!#6&!#1]-[#6]=,:[!#1]-2)-[#1])-[#1]"
170
+ "cyano_ene_amine_B(4)","[#6]=[#6]-[#6](-[#6]#[#7])(-[#6]#[#7])-[#6](-[#6]#[#7])=[#6]-[#7](-[#1])-[#1]"
171
+ "thio_ester_B(4)","[#6]:[#6]-[#6](=[#16;X1])-[#16;X2]-[#6](-[#1])-[$([#6](-[#1])-[#1]),$([#6]:[#6])]"
172
+ "ene_five_het_L(4)","[#8]=[#6]-3-[#6](=!@[#6](-[#1])-c:1:c:n:c:c:1)-c:2:c:c:c:c:c:2-[#7]-3"
173
+ "hzone_thiophene_B(4)","c:1(:[c;!H0,$(c-[#6;!H0;!H1])](:c(:c(:s:1)-[#1])-[#1]))-[#6](-[#1])=[#7]-[#7](-[#1])-c:2:c:c:c:c:c:2"
174
+ "dhp_amino_CN_E(4)","[#6](-[#1])(-[#1])-[#16;X2]-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](-[#6]#[#7])-[#6](=[#8])-[#7]-1"
175
+ "het_5_B(4)","[#7]-2(-c:1:c:c:c:c:c:1)-[#7]=[#6](-[#7](-[#1])-[#6]=[#8])-[#6](-[#1])(-[#1])-[#6]-2=[#8]"
176
+ "imine_imine_B(3)","[#6]:[#6]-[#6](-[#1])=[#6](-[#1])-[#6](-[#1])=[#7]-[#7]=[#6]"
177
+ "thiazole_amine_B(3)","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]"
178
+ "imine_ene_one_A(3)","[#6]-2(-[#6]=[#7]-c:1:c:c:c:c:c:1-[#7]-2)=[#6](-[#1])-[#6]=[#8]"
179
+ "diazox_A(3)","[#8](-c:1:c:c:c:c:c:1)-c:3:c:c:2:n:o:n:c:2:c:c:3"
180
+ "ene_one_A(3)","[!#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]"
181
+ "anil_OC_no_alk_C(3)","[#7](-[#1])(-[#1])-c:1:c(:c:c:c:n:1)-[#8]-[#6](-[#1])(-[#1])-[#6]:[#6]"
182
+ "thiazol_SC_A(3)","[#6]-[#16;X2]-c:1:n:c(:c:s:1)-[#1]"
183
+ "het_666_B(3)","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]"
184
+ "furan_A(3)","c:1(:c(:c(:c(:o:1)-[#6](-[#1])-[#1])-[#1])-[#1])-[#6](-[#1])(-[#8]-[#1])-[#6]#[#6]-[#6;X4]"
185
+ "colchicine_A(3)","[#6]-1(-[#6](=[#6]-[#6]=[#6]-[#6]=[#6]-1)-[#7]-[#1])=[#7]-[#6]"
186
+ "thiophene_C(3)","[#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])]"
187
+ "anil_OC_alk_B(3)","c:1:c(:c:c:c:c:1)-[#7]-2-[#6](=[#8])-[#6](=[#6](-[F,Cl,Br,I])-[#6]-2=[#8])-[#7](-[#1])-[#6]:3:[#6]:[#6]:[#6](-[#8]-[#6](-[#1])-[#1]):[#6]:[#6]:3"
188
+ "het_thio_66_A(3)","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"
189
+ "rhod_sat_B(3)","[#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]"
190
+ "ene_rhod_I(3)","[#7]-2(-[#6](-[#1])-[#1])-[#6](=[#16])-[#7](-[#1])-[#6](=[#6](-[#1])-c:1:c:c:c:c(:c:1)-[Br])-[#6]-2=[#8]"
191
+ "keto_thiophene(3)","c:1(:c(:c:2:c(:s:1):c:c:c:c:2)-[#6](-[#1])-[#1])-[#6](=[#8])-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1]"
192
+ "imine_imine_C(3)","[#7](-[#6](-[#1])-[#1])(-[#6](-[#1])-[#1])-[#6](-[#1])=[#7]-[#6](-[#6](-[#1])-[#1])=[#7]-[#7](-[#6](-[#1])-[#1])-[#6]:[#6]"
193
+ "het_65_pyridone_A(3)","[#6]:2(:[#6](-[#6](-[#1])-[#1]):[#6]-,:1:[#6](-,:[#7]=,:[#6;!H0,$([#6]-[#16]-[#6](-[#1])-[#1])](-,:[#7](-,:[#6]-,:1=[!#6&!#1;X1])-[#6](-[#1])-[$([#6](=[#8])-[#8]),$([#6]:[#6])])):[!#6&!#1;X2]:2)-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1]"
194
+ "thiazole_amine_C(3)","c:1(:n:c(:c(-[#1]):s:1)-[!#1]:[!#1]:[!#1](-[$([#8]-[#6](-[#1])-[#1]),$([#6](-[#1])-[#1])]):[!#1]:[!#1])-[#7](-[#1])-[#6](-[#1])(-[#1])-c:2:c(-[#1]):c(:c(-[#1]):o:2)-[#1]"
195
+ "het_thio_pyr_A(3)","n:1:c(:c(:c(:c(:c:1-[#16]-[#6]-[#1])-[#6]#[#7])-c:2:c:c:c(:c:c:2)-[#8]-[#6](-[#1])-[#1])-[#1])-[#6]:[#6]"
196
+ "melamine_A(3)","c:1:4:c(:n:c(:n:c:1-[#7](-[#1])-[#6](-[#1])(-[#1])-c:2:c(:c(:c(:o:2)-[#1])-[#1])-[#1])-[#7](-[#1])-c:3:c:[c;!H0,$(c-[#6](-[#1])-[#1]),$(c-[#16;X2]),$(c-[#8]-[#6]-[#1]),$(c-[#7;X3])](:[c;!H0,$(c-[#6](-[#1])-[#1]),$(c-[#16;X2]),$(c-[#8]-[#6]-[#1]),$(c-[#7;X3])](:c:[c;!H0,$(c-[#6](-[#1])-[#1]),$(c-[#16;X2]),$(c-[#8]-[#6]-[#1]),$(c-[#7;X3])]:3))):c:c:c:c:4"
197
+ "anil_NH_alk_B(3)","[#7](-[#1])(-[#6]:1:[#6]:[#6]:[!#1]:[#6]:[#6]:1)-c:2:c:c:c(:c:c:2)-[#7](-[#1])-[#6]-[#1]"
198
+ "rhod_sat_C(3)","[#7]-2(-c:1:c:c:c:c:c:1)-[#6](=[#7]-[#6]=[#8])-[#16]-[#6](-[#1])(-[#1])-[#6]-2=[#8]"
199
+ "thiophene_amino_D(3)","[#6]=[#6]-[#6](=[#8])-[#7]-c:1:c(:c(:c(:s:1)-[#6](=[#8])-[#8])-[#6]-[#1])-[#6]#[#7]"
200
+ "anil_OC_alk_C(3)","[#8;!H0,$([#8]-[#6](-[#1])-[#1])]-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#6](-[#1])(-[#1])-c:2:n:c:c:n:2"
201
+ "het_thio_65_A(3)","[#6](-[#1])(-[#1])-[#16;X2]-c3nc1c(n(nc1-[#6](-[#1])-[#1])-c:2:c:c:c:c:c:2)nn3"
202
+ "het_thio_656b(3)","[#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]"
203
+ "thiazole_amine_D(3)","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])]"
204
+ "thio_urea_H(3)","[#6]-,:2(=[#16])-,:[#7](-[#6](-[#1])(-[#1])-c:1:c:c:c:o:1)-,:[#6](=,:[#7]-,:[#7]-,:2-[#1])-[#6]:[#6]"
205
+ "cyano_pyridone_F(3)","[#7]-,:2(-c:1:c:c:c:c:c:1)-,:[#6](=[#8])-,:[#6](=,:[#6]-,:[#6](=,:[#7]-,:2)-[#6]#[#7])-[#6]#[#7]"
206
+ "rhod_sat_D(3)","[#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]"
207
+ "ene_rhod_J(3)","[#6](-[#1])(-[#1])-[#7]-2-[#6](=[$([#16]),$([#7])])-[!#6&!#1]-[#6](=[#6]-1-[#6](=[#6](-[#1])-[#6]:[#6]-[#7]-1-[#6](-[#1])-[#1])-[#1])-[#6]-2=[#8]"
208
+ "imine_phenol_A(3)","[#6]=[#7;!R]-c:1:c:c:c:c:c:1-[#8]-[#1]"
209
+ "thio_carbonate_B(3)","[#8]=[#6]-,:2-,:[#16]-,:c:1:c(:c(:c:c:c:1)-[#8]-[#6](-[#1])-[#1])-,:[#8]-,:2"
210
+ "het_thio_N_5A(3)","[#7]=,:[#6]-,:1-,:[#7]=,:[#6]-,:[#7]-,:[#16]-,:1"
211
+ "het_thio_N_65A(3)","[#7]-,:2-,:[#16]-,:[#6]-1=,:[#6](-[#6]:[#6]-[#7]-[#6]-1)-,:[#6]-,:2=[#16]"
212
+ "anil_di_alk_J(3)","[#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]"
213
+ "pyrrole_H(3)","n1-2cccc1-[#6]=[#7](-[#6])-[#6]-[#6]-2"
214
+ "ene_cyano_D(3)","[#6](-[#6]#[#7])(-[#6]#[#7])=[#6](-[#16])-[#16]"
215
+ "cyano_cyano_B(3)","[#6]-1(-[#6]#[#7])(-[#6]#[#7])-[#6](-[#1])(-[#6](=[#8])-[#6])-[#6]-1-[#1]"
216
+ "ene_five_het_M(3)","[#6]-1=,:[#6]-[#6](-[#6](-[$([#8]),$([#16])]-1)=[#6]-[#6]=[#8])=[#8]"
217
+ "cyano_ene_amine_C(3)","[#6]:[#6]-[#6](=[#8])-[#7](-[#1])-[#6](=[#8])-[#6](-[#6]#[#7])=[#6](-[#1])-[#7](-[#1])-[#6]:[#6]"
218
+ "thio_urea_I(3)","c:1(:c:c:c:c:c:1)-[#7](-[#1])-[#6](=[#16])-[#7](-[#1])-[#7]=[#6]-c:2:c:n:c:c:2"
219
+ "dhp_amino_CN_F(3)","[#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]"
220
+ "anthranil_acid_B(3)","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]"
221
+ "diazox_B(3)","[Cl]-c:2:c:c:1:n:o:n:c:1:c:c:2"
222
+ "thio_aldehyd_A(3)","[#6]-[#6](=[#16])-[#1]"
223
+ "thio_amide_B(2)","[#6;X4]-[#7](-[#1])-[#6](-[#6]:[#6])=[#6](-[#1])-[#6](=[#16])-[#7](-[#1])-c:1:c:c:c:c:c:1"
224
+ "imidazole_B(2)","[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#16]-[#6](-[#1])(-[#1])-c1cn(cn1)-[#1]"
225
+ "thiazole_amine_E(2)","[#8]=[#6]-[#7](-[#1])-c:1:c(-[#6]:[#6]):n:c(-[#6](-[#1])(-[#1])-[#6]#[#7]):s:1"
226
+ "thiazole_amine_F(2)","[#6](-[#1])-[#7](-[#1])-c:1:n:c(:c:s:1)-c2cnc3n2ccs3"
227
+ "thio_ester_C(2)","[#7]-,:1-,:[#6](=[#8])-,:[#6](=,:[#6](-[#6])-,:[#16]-,:[#6]-,:1=[#16])-[#1]"
228
+ "ene_one_B(2)","[#6](-[#16])(-[#7])=[#6](-[#1])-[#6]=[#6](-[#1])-[#6]=[#8]"
229
+ "quinone_C(2)","[#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"
230
+ "keto_naphthol_A(2)","c:1:2:c:c:c:c(:c:1:c(:c:c:c:2)-[$([#8]-[#1]),$([#7](-[#1])-[#1])])-[#6](-[#6])=[#8]"
231
+ "thio_amide_C(2)","[#6](-[#1])(-c:1:c:c:c:c:c:1)(-c:2:c:c:c:c:c:2)-[#6](=[#16])-[#7]-[#1]"
232
+ "phthalimide_misc(2)","[#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]"
233
+ "sulfonamide_D(2)","c:1:c:c(:c:c:c:1-[#7](-[#1])-[#16](=[#8])=[#8])-[#7](-[#1])-[#16](=[#8])=[#8]"
234
+ "anil_NH_alk_C(2)","[#6](-[#1])-[#7](-[#1])-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#6]-[#1]"
235
+ "het_65_E(2)","s1c(c(c-,:2c1-,:[#7](-[#1])-,:[#6](-,:[#6](=,:[#6]-,:2-[#1])-[#6](=[#8])-[#8]-[#1])=[#8])-[#7](-[#1])-[#1])-[#6](=[#8])-[#7]-[#1]"
236
+ "hzide_naphth(2)","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]"
237
+ "anisol_B(2)","[#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]"
238
+ "thio_carbam_ene(2)","[#6]-1=[#6]-[#7]-[#6](-[#16]-[#6;X4]-1)=[#16]"
239
+ "thio_amide_D(2)","[#6](-[#7](-[#6]-[#1])-[#6]-[#1]):[#6]-[#7](-[#1])-[#6](=[#16])-[#6]-[#1]"
240
+ "het_65_Da(2)","n2nc(c1cccc1c2-[#6])-[#6]"
241
+ "thiophene_D(2)","s:1:c(:c(-[#1]):c(:c:1-[#6](=[#8])-[#7](-[#1])-[#7]-[#1])-[#8]-[#6](-[#1])-[#1])-[#1]"
242
+ "het_thio_6_ene(2)","[#6]-1:[#6]-[#7]=[#6]-[#6](=[#6]-[#7]-[#6])-[#16]-1"
243
+ "cyano_keto_A(2)","[#6](-[#1])(-[#1])-[#6](-[#1])(-[#6]#[#7])-[#6](=[#8])-[#6]"
244
+ "anthranil_acid_C(2)","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])]"
245
+ "naphth_amino_C(2)","c:2:c:1:c:c:c:c-,:3:c:1:c(:c:c:2)-,:[#7](-,:[#7]=,:[#6]-,:3)-[#1]"
246
+ "naphth_amino_D(2)","c:2:c:1:c:c:c:c-,:3:c:1:c(:c:c:2)-,:[#7]-,:[#7]=,:[#7]-,:3"
247
+ "thiazole_amine_G(2)","c1csc(n1)-[#7]-[#7]-[#16](=[#8])=[#8]"
248
+ "het_66_B(2)","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]"
249
+ "coumarin_A(2)","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"
250
+ "anthranil_acid_D(2)","c:12:c(:c:c:c:n:1)c(c(-[#6](=[#8])~[#8;X1])s2)-[#7](-[#1])-[#1]"
251
+ "het_66_C(2)","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]"
252
+ "thiophene_amino_E(2)","c1csc(c1-[#7](-[#1])-[#1])-[#6](-[#1])=[#6](-[#1])-c2cccs2"
253
+ "het_6666_A(2)","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"
254
+ "sulfonamide_E(2)","[#6]:[#6]-[#7](-[#1])-[#16](=[#8])(=[#8])-[#7](-[#1])-[#6]:[#6]"
255
+ "anil_di_alk_K(2)","c:1:c:c(:c:c:c:1-[#7](-[#1])-[#1])-[#7](-[#6;X3])-[#6;X3]"
256
+ "het_5_C(2)","[#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])]"
257
+ "ene_six_het_B(2)","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]"
258
+ "steroid_A(2)","[#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"
259
+ "het_565_A(2)","c:1:2:c:3:c(:c(-[#8]-[#1]):c(:c:1:c(:c:n:2-[#6])-[#6]=[#8])-[#1]):n:c:n:3"
260
+ "thio_imine_ium(2)","[#6;X4]-[#7+](-[#6;X4]-[#8]-[#1])=[#6]-[#16]-[#6]-[#1]"
261
+ "anthranil_acid_E(2)","[#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"
262
+ "hzone_furan_B(2)","c:1(:c(:c(:[c;!H0,$(c-[#6;!H0;!H1])](:o:1))-[#1])-[#1])-[#6;!H0,$([#6]-[#6;!H0;!H1])]=[#7]-[#7](-[#1])-c:2:c:c:n:c:c:2"
263
+ "thiophene_E(2)","c:1(:c(:c(:[c;!H0,$(c-[#6;!H0;!H1])](:s:1))-[#1])-[#1])-[#6;!H0,$([#6]-[#6;!H0;!H1])]-[#6](=[#8])-[#7](-[#1])-c:2:n:c:c:s:2"
264
+ "ene_misc_B(2)","[#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]"
265
+ "het_thio_5_B(2)","[#6]-1(-[#6]=[#8])(-[#6]:[#6])-[#16;X2]-[#6]=[#7]-[#7]-1-[#1]"
266
+ "thiophene_amino_F(2)","[#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"
267
+ "anil_OC_alk_D(2)","[#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])]"
268
+ "tert_butyl_A(2)","[#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]"
269
+ "thio_urea_J(2)","c:1(:c(:o:c:c:1)-[#6]-[#1])-[#6]=[#7]-[#7](-[#1])-[#6](=[#16])-[#7]-[#1]"
270
+ "het_thio_65_B(2)","[#7](-[#1])-c1nc(nc2nnc(n12)-[#16]-[#6])-[#7](-[#1])-[#6]"
271
+ "coumarin_B(2)","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]"
272
+ "thio_urea_K(2)","[#6]-,:2(=[#16])-,:[#7]-,:1-,:[#6]=,:[#6]-,:[#7]=,:[#7]-,:[#6]-,:1=,:[#7]-,:[#7]-,:2-[#1]"
273
+ "thiophene_amino_G(2)","[#6]:[#6]:[#6]:[#6]:[#6]:[#6]-c:1:c:c(:c(:s:1)-[#7](-[#1])-[#6](=[#8])-[#6])-[#6](=[#8])-[#8]-[#1]"
274
+ "anil_NH_alk_D(2)","[#7](-[#1])(-[#1])-c:1:c(:c(:c(:c:c:1-[#7](-[#1])-[#6](-[#1])(-[#6])-[#6](-[#1])-[#6](-[#1])-[#1])-[#1])-[#1])-[#1]"
275
+ "het_thio_5_C(2)","[#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"
276
+ "thio_keto_het(2)","[#16]=[#6]-c:1:c:c:c:2:c:c:c:c:n:1:2"
277
+ "het_thio_N_5B(2)","[#6]~1~[#6](~[#7]~[#7]~[#6](~[#6](-[#1])-[#1])~[#6](-[#1])-[#1])~[#7]~[#16]~[#6]~1"
278
+ "quinone_D(2)","[#6]-1(-[#6]=,:[#6]-[#6]=,:[#6]-[#6]-1=[!#6&!#1])=[!#6&!#1]"
279
+ "anil_di_alk_furan_B(2)","[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:1:c(-[#1]):c(:c(:o:1)-[#6](-[#1])=[#6]-[#6]#[#7])-[#1]"
280
+ "ene_six_het_C(2)","[#8]=[#6]-1-[#6]:[#6]-[#6](-[#1])(-[#1])-[#7]-[#6]-1=[#6]-[#1]"
281
+ "het_55_A(2)","[#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]"
282
+ "het_thio_65_C(2)","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]"
283
+ "hydroquin_A(2)","c:1(:c:c(:c(:c:c:1)-[#8]-[#1])-[#6](=!@[#6]-[#7])-[#6]=[#8])-[#8]-[#1]"
284
+ "anthranil_acid_F(2)","c:1(:c:c(:c(:c:c:1)-[#7](-[#1])-[#6](=[#8])-[#6]:[#6])-[#6](=[#8])-[#8]-[#1])-[#8]-[#1]"
285
+ "pyrrole_I(2)","n2(-[#6](-[#1])-[#1])c-1c(-[#6]:[#6]-[#6]-1=[#8])cc2-[#6](-[#1])-[#1]"
286
+ "thiophene_amino_H(2)","[#6](-[#1])-[#7](-[#1])-c:1:c(:c(:c(:s:1)-[#6]-[#1])-[#6]-[#1])-[#6](=[#8])-[#7](-[#1])-[#6]:[#6]"
287
+ "imine_one_fives_C(2)","[#6]:[#6]-[#7;!R]=[#6]-2-[#6](=[!#6&!#1])-c:1:c:c:c:c:c:1-[#7]-2"
288
+ "keto_phenone_zone_A(2)","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"
289
+ "dyes7A(2)","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"
290
+ "het_pyridiniums_B(2)","[#6]:1:2:[!#1]:[#7+](:[!#1]:[#6;!H0,$([#6]-[*])](:[!#1]:1:[#6]:[#6]:[#6]:[#6]:2))~[#6]:[#6]"
291
+ "het_5_D(2)","[#7]-2(-c:1:c:c:c:c:c:1)-[#7]=[#6](-[#6](-[#1])-[#1])-[#6](-[#1])(-[#16]-[#6])-[#6]-2=[#8]"
292
+ "thiazole_amine_H(1)","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]"
293
+ "thiazole_amine_I(1)","[#6](-[#1])(-[#1])-[#7](-[#1])-[#6]=[#7]-[#7](-[#1])-c1nc(c(-[#1])s1)-[#6]:[#6]"
294
+ "het_thio_N_5C(1)","[#6]:[#6]-[#7](-[#1])-[#6](=[#8])-c1c(snn1)-[#7](-[#1])-[#6]:[#6]"
295
+ "sulfonamide_F(1)","[#8]=[#16](=[#8])(-[#6]:[#6])-[#7](-[#1])-c1nc(cs1)-[#6]:[#6]"
296
+ "thiazole_amine_J(1)","[#8]=[#16](=[#8])(-[#6]:[#6])-[#7](-[#1])-[#7](-[#1])-c1nc(cs1)-[#6]:[#6]"
297
+ "het_65_F(1)","s2c:1:n:c:n:c(:c:1c(c2-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#7]-[#7]=[#6]-c3ccco3"
298
+ "keto_keto_beta_E(1)","[#6](=[#8])-[#6](-[#1])=[#6](-[#8]-[#1])-[#6](-[#8]-[#1])=[#6](-[#1])-[#6](=[#8])-[#6]"
299
+ "ene_five_one_B(1)","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]"
300
+ "keto_keto_beta_zone(1)","[#6]:[#6]-[#7](-[#1])-[#7]=[#6](-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](-[#6](-[#1])-[#1])=[#7]-[#7](-[#1])-[#6]:[#6]"
301
+ "thio_urea_L(1)","[#6;X4]-[#16;X2]-[#6](=[#7]-[!#1]:[!#1]:[!#1]:[!#1])-[#7](-[#1])-[#7]=[#6]"
302
+ "het_thio_urea_ene(1)","[#6]-1(=[#7]-[#7](-[#6](-[#16]-1)=[#6](-[#1])-[#6]:[#6])-[#6]:[#6])-[#6]=[#8]"
303
+ "cyano_amino_het_A(1)","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]"
304
+ "tetrazole_hzide(1)","[!#1]:1:[!#1]:[!#1]:[!#1](:[!#1]:[!#1]:1)-[#6](-[#1])=[#6](-[#1])-[#6](-[#7](-[#1])-[#7](-[#1])-c2nnnn2-[#6])=[#8]"
305
+ "imine_naphthol_A(1)","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]"
306
+ "misc_anisole_A(1)","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]"
307
+ "het_thio_665(1)","c:1:c:c-2:c(:c:c:1)-[#16]-c3c(-[#7]-2)cc(s3)-[#6](-[#1])-[#1]"
308
+ "anil_di_alk_L(1)","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]"
309
+ "colchicine_B(1)","c:1(:c:c:c(:c:c:1)-[#6]-,:3=,:[#6]-,:[#6](-,:c2cocc2-,:[#6](=,:[#6]-,:3)-[#8]-[#1])=[#8])-[#16]-[#6](-[#1])-[#1]"
310
+ "misc_aminoacid_A(1)","[#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]"
311
+ "imidazole_amino_A(1)","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]"
312
+ "phenol_sulfite_A(1)","[#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]"
313
+ "het_66_D(1)","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]"
314
+ "misc_anisole_B(1)","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"
315
+ "tetrazole_A(1)","[#6](-[#1])(-[#1])-c1nnnn1-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#8]-[#6](-[#1])(-[#1])-[#1])-[#1])-[#1]"
316
+ "het_65_G(1)","[#6]-2(=[#7]-c1c(c(nn1-[#6](-[#6]-2(-[#1])-[#1])=[#8])-[#7](-[#1])-[#1])-[#7](-[#1])-[#1])-[#6]"
317
+ "misc_trityl_A(1)","[#6](-[#6]:[#6])(-[#6]:[#6])(-[#6]:[#6])-[#16]-[#6]:[#6]-[#6](=[#8])-[#8]-[#1]"
318
+ "misc_pyridine_OC(1)","[#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]"
319
+ "het_6_hydropyridone(1)","[#7]-1=[#6](-[#7](-[#6](-[#6](-[#6]-1(-[#1])-[#6]:[#6])(-[#1])-[#1])=[#8])-[#1])-[#7]-[#1]"
320
+ "misc_stilbene(1)","[#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]"
321
+ "misc_imidazole(1)","[#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]"
322
+ "anil_NH_no_alk_A(1)","n:1:c(:c(:c(:c(:c:1-[#1])-[#7](-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#6]:[#6]"
323
+ "het_6_imidate_B(1)","[#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]"
324
+ "anil_alk_B(1)","[#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]"
325
+ "styrene_anil_A(1)","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]"
326
+ "misc_aminal_acid(1)","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]"
327
+ "anil_no_alk_D(1)","n:1:c(:c(:c(:c(:c:1-[#7](-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#6](-[#1])-[#1])-[#7](-[#1])-[#1]"
328
+ "anil_alk_C(1)","[#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]"
329
+ "misc_anisole_C(1)","[#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]"
330
+ "het_465_misc(1)","c:1-2:c:c-3:c(:c:c:1-[#8]-[#6]-[#8]-2)-[#6]-[#6]-3"
331
+ "anthranil_acid_G(1)","c:1(:c(:c(:c(:c(:c:1-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#6](=[#8])-[#8]-[#1])-[#7](-[#1])-[#6]:[#6]"
332
+ "anil_di_alk_M(1)","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]"
333
+ "anthranil_acid_H(1)","c:1:c(:c2:c(:c:c:1)c(c(n2-[#1])-[#6]:[#6])-[#6]:[#6])-[#6](=[#8])-[#8]-[#1]"
334
+ "thio_urea_M(1)","[#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]"
335
+ "thiazole_amine_K(1)","n:1:c3:c(:c:c2:c:1nc(s2)-[#7])sc(n3)-[#7]"
336
+ "het_thio_5_imine_A(1)","[#7]=[#6]-1-[#16]-[#6](=[#7])-[#7]=[#6]-1"
337
+ "thio_amide_E(1)","c:1:c(:n:c:c:c:1)-[#6](=[#16])-[#7](-[#1])-c:2:c(:c:c:c:c:2)-[#8]-[#6](-[#1])-[#1]"
338
+ "het_thio_676_B(1)","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]"
339
+ "sulfonamide_G(1)","[#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]"
340
+ "thio_thiomorph_Z(1)","[#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]"
341
+ "naphth_ene_one_A(1)","c:1:c:c:3:c:2:c(:c:1)-[#6](-[#6]=[#6](-c:2:c:c:c:3)-[#8]-[#6](-[#1])-[#1])=[#8]"
342
+ "naphth_ene_one_B(1)","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]"
343
+ "amino_acridine_A(1)","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"
344
+ "keto_phenone_B(1)","c:1:c-3:c(:c:c:c:1)-[#6]-2=[#7]-[!#1]=[#6]-[#6]-[#6]-2-[#6]-3=[#8]"
345
+ "hzone_acid_A(1)","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]"
346
+ "sulfonamide_H(1)","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]"
347
+ "het_565_indole(1)","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]"
348
+ "pyrrole_J(1)","c1(c-2c(c(n1-[#6](-[#8])=[#8])-[#6](-[#1])-[#1])-[#16]-[#6](-[#1])(-[#1])-[#16]-2)-[#6](-[#1])-[#1]"
349
+ "pyrazole_amino_B(1)","s1ccnc1-c2c(n(nc2-[#1])-[#1])-[#7](-[#1])-[#1]"
350
+ "pyrrole_K(1)","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]"
351
+ "anthranil_acid_I(1)","c:1(:c(:c(:c(:o:1)-[#6])-[#1])-[#1])-[#6](=[#8])-[#7](-[#1])-[#6]:2:[#6](-[#1]):[#6](-[#1]):[#6](-[#1]):[#6](-[#1]):[#6]:2-[#6](=[#8])-[#8]-[#1]"
352
+ "thio_amide_F(1)","[!#1]:[#6]-[#6](=[#16])-[#7](-[#1])-[#7](-[#1])-[#6]:[!#1]"
353
+ "ene_one_C(1)","[#6]-1(=[#8])-[#6](-[#6](-[#6]#[#7])=[#6](-[#1])-[#7])-[#6](-[#7])-[#6]=[#6]-1"
354
+ "het_65_H(1)","c2(c-,:1n(-,:[#6](-,:[#6]=,:[#6]-,:[#7]-,:1)=[#8])nc2-c3cccn3)-[#6]#[#7]"
355
+ "cyano_imine_D(1)","[#8]=[#6]-1-[#6](=[#7]-[#7]-[#6]-[#6]-1)-[#6]#[#7]"
356
+ "cyano_misc_A(1)","c:2(:c:1:c:c:c:c:c:1:n:n:c:2)-[#6](-[#6]:[#6])-[#6]#[#7]"
357
+ "ene_misc_C(1)","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]"
358
+ "het_66_E(1)","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]"
359
+ "keto_keto_beta_F(1)","[#6](-[#1])(-[#1])-[#6](-[#8]-[#1])=[#6](-[#6](=[#8])-[#6](-[#1])-[#1])-[#6](-[#1])-[#6]#[#6]"
360
+ "misc_naphthimidazole(1)","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"
361
+ "naphth_ene_one_C(1)","c:2(:c:1:c:c:c:c-3:c:1:c(:c:c:2)-[#6]=[#6]-[#6]-3=[#7])-[#7]"
362
+ "keto_phenone_C(1)","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]"
363
+ "coumarin_C(1)","[#6]-,:2(-,:[#6]=,:[#7]-,:c:1:c:c(:c:c:c:1-,:[#8]-,:2)-[Cl])=[#8]"
364
+ "thio_est_cyano_A(1)","[#6]-1=[#6]-[#7](-[#6](-c:2:c-1:c:c:c:c:2)(-[#6]#[#7])-[#6](=[#16])-[#16])-[#6]=[#8]"
365
+ "het_65_imidazole(1)","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]"
366
+ "anthranil_acid_J(1)","[#7](-[#1])(-[#6]:[#6])-c:1:c(-[#6](=[#8])-[#8]-[#1]):c:c:c(:n:1)-,:[#6]:[#6]"
367
+ "colchicine_het(1)","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]"
368
+ "ene_misc_D(1)","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]"
369
+ "indole_3yl_alk_B(1)","c:12:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])c(c(-[#6]:[#6])n2-!@[#6]:[#6])-[#6](-[#1])-[#1]"
370
+ "anil_OH_no_alk_A(1)","[#7](-[#1])(-[#1])-c:1:c:c:c(:c:c:1-[#8]-[#1])-[#16](=[#8])(=[#8])-[#8]-[#1]"
371
+ "thiazole_amine_L(1)","s:1:c:c:c(:c:1-[#1])-c:2:c:s:c(:n:2)-[#7](-[#1])-[#1]"
372
+ "pyrazole_amino_A(1)","c1c(-[#7](-[#1])-[#1])nnc1-c2c(-[#6](-[#1])-[#1])oc(c2-[#1])-[#1]"
373
+ "het_thio_N_5D(1)","n1nscc1-c2nc(no2)-[#6]:[#6]"
374
+ "anil_alk_indane(1)","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]"
375
+ "anil_di_alk_N(1)","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]"
376
+ "het_666_C(1)","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]"
377
+ "ene_one_D(1)","[#6](-[#8]-[#1]):[#6]-[#6](=[#8])-[#6](-[#1])=[#6](-[#6])-[#6]"
378
+ "anil_di_alk_indol(1)","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]"
379
+ "anil_no_alk_indol_A(1)","c:1:2:c(:c(:c(:c(:c:1-[#1])-[#1])-[#7](-[#1])-[#1])-[#1]):c(:c(-[#1]):n:2-[#6](-[#1])-[#1])-[#1]"
380
+ "dhp_amino_CN_G(1)","[#16;X2]-1-[#6]=[#6](-[#6]#[#7])-[#6](-[#6])(-[#6]=[#8])-[#6](=[#6]-1-[#7](-[#1])-[#1])-[$([#6]=[#8]),$([#6]#[#7])]"
381
+ "anil_di_alk_dhp(1)","[#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]"
382
+ "anthranil_amide_A(1)","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"
383
+ "hzone_anthran_Z(1)","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"
384
+ "ene_one_amide_A(1)","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]"
385
+ "het_76_A(1)","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]"
386
+ "thio_urea_N(1)","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]"
387
+ "anil_di_alk_coum(1)","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]"
388
+ "ene_one_amide_B(1)","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]"
389
+ "het_thio_656c(1)","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"
390
+ "het_5_ene(1)","[#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"
391
+ "thio_imide_A(1)","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"
392
+ "dhp_amidine_A(1)","[#7]-,:1(-[#1])-,:[#7]=,:[#6](-[#7]-[#1])-,:[#16]-,:[#6](=,:[#6]-,:1-,:[#6]:[#6])-,:[#6]:[#6]"
393
+ "thio_urea_O(1)","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]"
394
+ "anil_di_alk_O(1)","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]"
395
+ "thio_urea_P(1)","[#8]=[#6]-!@n:1:c:c:c-,:2:c:1-,:[#7](-[#1])-,:[#6](=[#16])-,:[#7]-,:2-[#1]"
396
+ "het_pyraz_misc(1)","[#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]"
397
+ "diazox_C(1)","[#7]-2=[#7]-[#6]:1:[#7]:[!#6&!#1]:[#7]:[#6]:1-[#7]=[#7]-[#6]:[#6]-2"
398
+ "diazox_D(1)","[#6]-2(-[#1])(-[#8]-[#1])-[#6]:1:[#7]:[!#6&!#1]:[#7]:[#6]:1-[#6](-[#1])(-[#8]-[#1])-[#6]=[#6]-2"
399
+ "misc_cyclopropane(1)","[#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]"
400
+ "imine_ene_one_B(1)","[#6]-1:[#6]-[#6](=[#8])-[#6]=[#6]-1-[#7]=[#6](-[#1])-[#7](-[#6;X4])-[#6;X4]"
401
+ "coumarin_D(1)","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]"
402
+ "misc_furan_A(1)","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]"
403
+ "rhod_sat_E(1)","[#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]"
404
+ "rhod_sat_imine_A(1)","[#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]"
405
+ "rhod_sat_F(1)","[#7]-2(-c:1:c:c:c:c:c:1)-[#6](=[#8])-[#16]-[#6](-[#1])(-[#1])-[#6]-2=[#16]"
406
+ "het_thio_5_imine_B(1)","[#7]-1(-[#6](-[#1])-[#1])-[#6](=[#16])-[#7](-[#6]:[#6])-[#6](=[#7]-[#6]:[#6])-[#6]-1=[#7]-[#6]:[#6]"
407
+ "het_thio_5_imine_C(1)","[#16]-1-[#6](=[#7]-[#7]-[#1])-[#16]-[#6](=[#7]-[#6]:[#6])-[#6]-1=[#7]-[#6]:[#6]"
408
+ "ene_five_het_N(1)","[#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"
409
+ "thio_carbam_A(1)","[#6](-[#1])(-[#1])-[#16]-[#6](=[#16])-[#7](-[#1])-[#6](-[#1])(-[#1])-[#6]:[#6]"
410
+ "misc_anilide_A(1)","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]"
411
+ "misc_anilide_B(1)","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]"
412
+ "mannich_B(1)","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]"
413
+ "mannich_catechol_A(1)","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]"
414
+ "anil_alk_D(1)","[#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]"
415
+ "het_65_I(1)","n:1:2:c:c:c(:c:c:1:c:c(:c:2-[#6](=[#8])-[#6]:[#6])-[#6]:[#6])-[#6](~[#8])~[#8]"
416
+ "misc_urea_A(1)","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]"
417
+ "imidazole_C(1)","[#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]"
418
+ "styrene_imidazole_A(1)","[#6](=[#6](-[#1])-[#6](-[#1])(-[#1])-n:1:c(:n:c(:c:1-[#1])-[#1])-[#1])(-[#6]:[#6])-[#6]:[#6]"
419
+ "thiazole_amine_M(1)","c:1(:n:c(:c(-[#1]):s:1)-c:2:c:c:n:c:c:2)-[#7](-[#1])-[#6]:[#6]-[#6](-[#1])-[#1]"
420
+ "misc_pyrrole_thiaz(1)","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]"
421
+ "pyrrole_L(1)","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]"
422
+ "het_thio_65_D(1)","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]"
423
+ "ene_misc_E(1)","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]"
424
+ "thio_cyano_A(1)","[#7]-1(-[#1])-[#6](=[#16])-[#6](-[#1])(-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](=[#6]-1-[#6]:[#6])-[#1]"
425
+ "cyano_amino_het_B(1)","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]"
426
+ "cyano_pyridone_G(1)","[#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]"
427
+ "het_65_J(1)","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]"
428
+ "ene_one_yne_A(1)","[#6]#[#6]-[#6](=[#8])-[#6]#[#6]"
429
+ "anil_OH_no_alk_B(1)","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]"
430
+ "hzone_acyl_misc_A(1)","c:1(:c(:c(:[c;!H0,$(c-[#6;!H0;!H1])](:o:1))-[#1])-[#1])-[#6](=[#8])-[#7](-[#1])-[#7]=[#6;!H0,$([#6]-[#6;!H0!H1])]-c:2:c:c:c:c(:c:2)-[*]-[*]-[*]-c:3:c:c:c:o:3"
431
+ "thiophene_F(1)","[#16](=[#8])(=[#8])-[#7](-[#1])-c:1:c(:c(:c(:s:1)-[#6]-[#1])-[#6]-[#1])-[#6](=[#8])-[#7]-[#1]"
432
+ "anil_OC_alk_E(1)","[#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]"
433
+ "anil_OC_alk_F(1)","[#6](-[#1])(-[#1])-[#8]-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#6](-[#1])(-[#6]=[#8])-[#16]"
434
+ "het_65_K(1)","n1nnnc2cccc12"
435
+ "het_65_L(1)","c:1-,:2:c(-[#1]):s:c(:c:1-,:[#6](=[#8])-,:[#7]-,:[#7]=,:[#6]-,:2-[#7](-[#1])-[#1])-[#6]=[#8]"
436
+ "coumarin_E(1)","c:1-,:3:c(:c:2:c(:c:c:1-[Br]):o:c:c:2)-,:[#6](=,:[#6]-,:[#6](=[#8])-,:[#8]-,:3)-[#1]"
437
+ "coumarin_F(1)","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]"
438
+ "coumarin_G(1)","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]"
439
+ "coumarin_H(1)","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]"
440
+ "het_thio_67_A(1)","[#6](-[#1])(-[#1])-[#16;X2]-c:2:n:n:c:1-[#6]:[#6]-[#7]=[#6]-[#8]-c:1:n:2"
441
+ "sulfonamide_I(1)","[#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]"
442
+ "het_65_mannich(1)","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]"
443
+ "anil_alk_A(1)","[#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]"
444
+ "het_5_inium(1)","[#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]"
445
+ "anil_di_alk_P(1)","[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:2:c:c:c:1:s:c(:n:c:1:c:2)-[#16]-[#6](-[#1])-[#1]"
446
+ "thio_urea_Q(1)","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]"
447
+ "thio_pyridine_A(1)","[#6]:1(:[#7]:[#6](:[#7]:[!#1]:[#7]:1)-c:2:c(:c(:c(:o:2)-[#1])-[#1])-[#1])-[#16]-[#6;X4]"
448
+ "melamine_B(1)","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]"
449
+ "misc_phthal_thio_N(1)","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"
450
+ "hzone_acyl_misc_B(1)","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]"
451
+ "tert_butyl_B(1)","[#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]"
452
+ "diazox_E(1)","[#7](-[#1])(-[#1])-c:1:c(-[#7](-[#1])-[#1]):c(:c(-[#1]):c:2:n:o:n:c:1:2)-[#1]"
453
+ "anil_NH_no_alk_B(1)","[#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]"
454
+ "anil_no_alk_A(1)","[#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]"
455
+ "anil_no_alk_B(1)","[#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]"
456
+ "thio_ene_amine_A(1)","[#16]=[#6]-[#6](-[#6](-[#1])-[#1])=[#6](-[#6](-[#1])-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1]"
457
+ "het_55_B(1)","[#6]-1:[#6]-[#8]-[#6]-2-[#6](-[#1])(-[#1])-[#6](=[#8])-[#8]-[#6]-1-2"
458
+ "cyanamide_A(1)","[#8]-[#6](=[#8])-[#6](-[#1])(-[#1])-[#16;X2]-[#6](=[#7]-[#6]#[#7])-[#7](-[#1])-c:1:c:c:c:c:c:1"
459
+ "ene_one_one_A(1)","[#8]=[#6]-[#6]-1=[#6](-[#16]-[#6](=[#6](-[#1])-[#6])-[#16]-1)-[#6]=[#8]"
460
+ "ene_six_het_D(1)","[#8]=[#6]-1-[#7]-[#7]-[#6](=[#7]-[#6]-1=[#6]-[#1])-[!#1]:[!#1]"
461
+ "ene_cyano_E(1)","[#8]=[#6]-[#6](-[#1])=[#6](-[#6]#[#7])-[#6]"
462
+ "ene_cyano_F(1)","[#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]"
463
+ "hzone_furan_C(1)","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]"
464
+ "anil_no_alk_C(1)","[#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]"
465
+ "hzone_acid_D(1)","[#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]"
466
+ "hzone_furan_E(1)","[#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]"
467
+ "het_6_pyridone_NH2(1)","[#8](-[#1])-[#6]:1:[#6](:[#6]:[!#1]:[#6](:[#7]:1)-[#7](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](=[#8])-[#8]"
468
+ "imine_one_fives_D(1)","[#6]-1(=[!#6&!#1])-[#6](-[#7]=[#6]-[#16]-1)=[#8]"
469
+ "pyrrole_M(1)","n2(-c:1:c:c:c:c:c:1)c(c(-[#1])c(c2-[#6]=[#7]-[#8]-[#1])-[#1])-[#1]"
470
+ "pyrrole_N(1)","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]"
471
+ "pyrrole_O(1)","n1(-[#6](-[#1])-[#1])c(c(-[#6](=[#8])-[#6])c(c1-[#6]:[#6])-[#6])-[#6](-[#1])-[#1]"
472
+ "ene_cyano_G(1)","n1(-[#6])c(c(-[#1])c(c1-[#6](-[#1])=[#6](-[#6]#[#7])-c:2:n:c:c:s:2)-[#1])-[#1]"
473
+ "sulfonamide_J(1)","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]"
474
+ "misc_pyrrole_benz(1)","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]"
475
+ "thio_urea_R(1)","c:1(:c:c:c:c:c:1)-[#7](-[#1])-[#6](=[#16])-[#7]-[#7](-[#1])-[#6](-[#1])=[#6](-[#1])-[#6]=[#8]"
476
+ "ene_one_one_B(1)","[#6]-1(-[#6](=[#8])-[#6](-[#1])(-[#1])-[#6]-[#6](-[#1])(-[#1])-[#6]-1=[#8])=[#6](-[#7]-[#1])-[#6]=[#8]"
477
+ "dhp_amino_CN_H(1)","[#7](-[#1])(-[#1])-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#16]-[#6;X4]-[#16]-1"
478
+ "het_66_anisole(1)","[#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]"
479
+ "thiazole_amine_N(1)","[#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]"
480
+ "het_pyridiniums_C(1)","[#6]~1~3~[#7](-[#6]:[#6])~[#6]~[#6]~[#6]~[#6]~1~[#6]~2~[#7]~[#6]~[#6]~[#6]~[#7+]~2~[#7]~3"
481
+ "het_5_E(1)","[#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]"