@datagrok/bio 1.7.21 → 1.7.22

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (6) hide show
  1. package/detectors.js +24 -12
  2. package/dist/package-test.js +8 -1
  3. package/files/tests/testAlertCollection.csv +1252 -0
  4. package/package.json +1 -1
  5. package/src/tests/detectors-test.ts +9 -0
  6. package/{test-Bio-4f0c8bae6479-9ad1eb12.html → test-Bio-4f0c8bae6479-dd77efbc.html} +4 -2
package/files/tests/testAlertCollection.csv ADDED
@@ -0,0 +1,1252 @@
1
+ rule_id,rule_set,description,smarts,rule_set_name,priority,max
2
+ 1,1,R1 Reactive alkyl halides,"[Br,Cl,I][CX4;CH,CH2]",Glaxo,8,0
3
+ 2,1,R2 Acid halides,"[S,C](=[O,S])[F,Br,Cl,I]",Glaxo,8,0
4
+ 3,1,R3 Carbazides,O=CN=[N+]=[N-],Glaxo,8,0
5
+ 4,1,R4 Sulphate esters,"COS(=O)O[C,c]",Glaxo,8,0
6
+ 5,1,R5 Sulphonates,"COS(=O)(=O)[C,c]",Glaxo,8,0
7
+ 6,1,R6 Acid anhydrides,C(=O)OC(=O),Glaxo,8,0
8
+ 7,1,R7 Peroxides,OO,Glaxo,8,0
9
+ 8,1,R8 Pentafluorophenyl esters,C(=O)Oc1c(F)c(F)c(F)c(F)c1(F),Glaxo,8,0
10
+ 9,1,R9 Paranitrophenyl esters,C(=O)Oc1ccc(N(=O)~[OX1])cc1,Glaxo,8,0
11
+ 10,1,R10 esters of HOBT,C(=O)Onnn,Glaxo,8,0
12
+ 11,1,R11 Isocyanates & Isothiocyanates,"N=C=[S,O]",Glaxo,8,0
13
+ 12,1,R12 Triflates,OS(=O)(=O)C(F)(F)F,Glaxo,8,0
14
+ 13,1,R13 lawesson's reagent and derivatives,P(=S)(S)S,Glaxo,8,0
15
+ 14,1,R14 phosphoramides,NP(=O)(N)N,Glaxo,8,0
16
+ 15,1,R15 Aromatic azides,cN=[N+]=[N-],Glaxo,8,0
17
+ 16,1,R16 beta carbonyl quaternary Nitrogen,"C(=O)C[N+,n+]",Glaxo,8,0
18
+ 17,1,R17 acylhydrazide,[N;R0][N;R0]C(=O),Glaxo,8,0
19
+ 18,1,"R18 Quaternary C, Cl, I, P or S","[C+,Cl+,I+,P+,S+]",Glaxo,8,0
20
+ 19,1,R19 Phosphoranes,C=P,Glaxo,8,0
21
+ 20,1,R20 Chloramidines,[Cl]C([C&R0])=N,Glaxo,8,0
22
+ 21,1,R21 Nitroso,[N&D2](=O),Glaxo,8,0
23
+ 22,1,R22 P/S Halides,"[P,S][Cl,Br,F,I]",Glaxo,8,0
24
+ 23,1,R23 Carbodiimide,N=C=N,Glaxo,8,0
25
+ 24,1,R24 Isonitrile,[N+]#[C-],Glaxo,8,0
26
+ 25,1,R25 Triacyloximes,C(=O)N(C(=O))OC(=O),Glaxo,8,0
27
+ 26,1,R26 Cyanohydrins,N#CC[OH],Glaxo,8,0
28
+ 27,1,R27 Acyl cyanides,N#CC(=O),Glaxo,8,0
29
+ 28,1,R28 Sulfonyl cyanides,S(=O)(=O)C#N,Glaxo,8,0
30
+ 29,1,R29 Cyanophosphonates,P(OCC)(OCC)(=O)C#N,Glaxo,8,0
31
+ 30,1,R30 Azocyanamides,[N;R0]=[N;R0]C#N,Glaxo,8,0
32
+ 31,1,R31 Azoalkanals,[N;R0]=[N;R0]CC=O,Glaxo,8,0
33
+ 32,1,I1 Aliphatic methylene chains 7 or more long,[CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0],Glaxo,8,0
34
+ 33,1,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]",Glaxo,8,0
35
+ 34,1,I3 Crown ethers,[O;R1][C;R1][C;R1][O;R1][C;R1][C;R1][O;R1],Glaxo,8,0
36
+ 35,1,I4 Disulphides,SS,Glaxo,8,0
37
+ 36,1,I5 Thiols,[SH],Glaxo,8,0
38
+ 37,1,"I6 Epoxides, Thioepoxides, Aziridines","C1[O,S,N]C1",Glaxo,8,0
39
+ 38,1,"I7 2,4,5 trihydroxyphenyl",c([OH])c([OH])c([OH]),Glaxo,8,0
40
+ 39,1,"I8 2,3,4 trihydroxyphenyl",c([OH])c([OH])cc([OH]),Glaxo,8,0
41
+ 40,1,I9 Hydrazothiourea,N=NC(=S)N,Glaxo,8,0
42
+ 41,1,I10 Thiocyanate,SC#N,Glaxo,8,0
43
+ 42,1,I11 Benzylic quaternary Nitrogen,cC[N+],Glaxo,8,0
44
+ 43,1,I12 Thioesters,"C[O,S;R0][C;R0](=S)",Glaxo,8,0
45
+ 44,1,I13 Cyanamides,N[CH2]C#N,Glaxo,8,0
46
+ 45,1,I14 Four membered lactones,C1(=O)OCC1,Glaxo,8,0
47
+ 46,1,I15 Di and Triphosphates,P(=O)([OH])OP(=O)[OH],Glaxo,8,0
48
+ 47,1,I16 Betalactams,N1CCC1=O,Glaxo,8,0
49
+ 48,1,N1 Quinones,O=C1[#6]~[#6]C(=O)[#6]~[#6]1,Glaxo,8,0
50
+ 49,1,N2 Polyenes,C=CC=CC=CC=C,Glaxo,8,0
51
+ 50,1,N3 Saponin derivatives,O1CCCCC1OC2CCC3CCCCC3C2,Glaxo,8,0
52
+ 51,1,N4 Cytochalasin derivatives,O=C1NCC2CCCCC21,Glaxo,8,0
53
+ 52,1,N5 Cycloheximide derivatives,O=C1CCCC(N1)=O,Glaxo,8,0
54
+ 53,1,N6 Monensin derivatives,O1CCCCC1C2CCCO2,Glaxo,8,0
55
+ 54,1,N7 Cyanidin derivatives,[OH]c1cc([OH])cc2=[O+]C(=C([OH])Cc21)c3cc([OH])c([OH])cc3,Glaxo,8,0
56
+ 55,1,N8 Squalestatin derivatives,C12OCCC(O1)CC2,Glaxo,8,0
57
+ 56,2,> 2 ester groups,"C(=O)O[C,H1].C(=O)O[C,H1].C(=O)O[C,H1]",Dundee,4,0
58
+ 57,2,2-halo pyridine,"n1c([F,Cl,Br,I])cccc1",Dundee,4,0
59
+ 58,2,acid halide,"C(=O)[Cl,Br,I,F]",Dundee,4,0
60
+ 59,2,acyclic C=C-O,C=[C!r]O,Dundee,4,0
61
+ 60,2,acyl cyanide,N#CC(=O),Dundee,4,0
62
+ 61,2,acyl hydrazine,C(=O)N[NH2],Dundee,4,0
63
+ 62,2,aldehyde,[CH1](=O),Dundee,4,0
64
+ 63,2,Aliphatic long chain,[R0;D2][R0;D2][R0;D2][R0;D2],Dundee,4,0
65
+ 64,2,alkyl halide,"[CX4][Cl,Br,I]",Dundee,4,0
66
+ 65,2,amidotetrazole,c1nnnn1C=O,Dundee,4,0
67
+ 66,2,aniline,c1cc([NH2])ccc1,Dundee,4,0
68
+ 67,2,azepane,[CH2R2]1N[CH2R2][CH2R2][CH2R2][CH2R2][CH2R2]1,Dundee,4,0
69
+ 68,2,Azido group,N=[N+]=[N-],Dundee,4,0
70
+ 69,2,Azo group,N#N,Dundee,4,0
71
+ 70,2,azocane,[CH2R2]1N[CH2R2][CH2R2][CH2R2][CH2R2][CH2R2][CH2R2]1,Dundee,4,0
72
+ 71,2,benzidine,"[cR2]1[cR2][cR2]([Nv3X3,Nv4X4])[cR2][cR2][cR2]1[cR2]2[cR2][cR2][cR2]([Nv3X3,Nv4X4])[cR2][cR2]2",Dundee,4,0
73
+ 72,2,beta-keto/anhydride,"[C,c](=O)[CX4,CR0X3,O][C,c](=O)",Dundee,4,0
74
+ 73,2,biotin analogue,C12C(NC(N1)=O)CSC2,Dundee,4,0
75
+ 74,2,Carbocation/anion,"[C+,c+,C-,c-]",Dundee,4,0
76
+ 75,2,catechol,"c1c([OH])c([OH,NH2,NH])ccc1",Dundee,4,0
77
+ 76,2,charged oxygen or sulfur atoms,"[O+,o+,S+,s+]",Dundee,4,0
78
+ 77,2,chinone,"C1(=[O,N])C=CC(=[O,N])C=C1",Dundee,4,0
79
+ 78,2,chinone,"C1(=[O,N])C(=[O,N])C=CC=C1",Dundee,4,0
80
+ 79,2,conjugated nitrile group,C=[C!r]C#N,Dundee,4,0
81
+ 80,2,crown ether,"[OR2,NR2]@[CR2]@[CR2]@[OR2,NR2]@[CR2]@[CR2]@[OR2,NR2]",Dundee,4,0
82
+ 81,2,cumarine,c1ccc2c(c1)ccc(=O)o2,Dundee,4,0
83
+ 82,2,cyanamide,N[CH2]C#N,Dundee,4,0
84
+ 83,2,cyanate/aminonitrile/thiocyanate,"[N,O,S]C#N",Dundee,4,0
85
+ 84,2,cyanohydrins,N#CC[OH],Dundee,4,0
86
+ 85,2,cycloheptane,[CR2]1[CR2][CR2][CR2][CR2][CR2][CR2]1,Dundee,4,0
87
+ 86,2,cycloheptane,[CR2]1[CR2][CR2]cc[CR2][CR2]1,Dundee,4,0
88
+ 87,2,cyclooctane,[CR2]1[CR2][CR2][CR2][CR2][CR2][CR2][CR2]1,Dundee,4,0
89
+ 88,2,cyclooctane,[CR2]1[CR2][CR2]cc[CR2][CR2][CR2]1,Dundee,4,0
90
+ 89,2,diaminobenzene,"[cR2]1[cR2]c([N+0X3R0,nX3R0])c([N+0X3R0,nX3R0])[cR2][cR2]1",Dundee,4,0
91
+ 90,2,diaminobenzene,"[cR2]1[cR2]c([N+0X3R0,nX3R0])[cR2]c([N+0X3R0,nX3R0])[cR2]1",Dundee,4,0
92
+ 91,2,diaminobenzene,"[cR2]1[cR2]c([N+0X3R0,nX3R0])[cR2][cR2]c1([N+0X3R0,nX3R0])",Dundee,4,0
93
+ 92,2,diazo group,[N!R]=[N!R],Dundee,4,0
94
+ 93,2,diketo group,"[C,c](=O)[C,c](=O)",Dundee,4,0
95
+ 94,2,disulphide,SS,Dundee,4,0
96
+ 95,2,enamine,[CX2R0][NX3R0],Dundee,4,0
97
+ 96,2,ester of HOBT,C(=O)Onnn,Dundee,4,0
98
+ 97,2,four member lactones,C1(=O)OCC1,Dundee,4,0
99
+ 98,2,halogenated ring,"c1cc([Cl,Br,I,F])cc([Cl,Br,I,F])c1[Cl,Br,I,F]",Dundee,4,0
100
+ 99,2,halogenated ring,"c1ccc([Cl,Br,I,F])c([Cl,Br,I,F])c1[Cl,Br,I,F]",Dundee,4,0
101
+ 100,2,heavy metal,"[Hg,Fe,As,Sb,Zn,Se,se,Te,B,Si]",Dundee,4,0
102
+ 101,2,het-C-het not in ring,"[NX3R0,NX4R0,OR0,SX2R0][CX4][NX3R0,NX4R0,OR0,SX2R0]",Dundee,4,0
103
+ 102,2,hydantoin,C1NC(=O)NC(=O)1,Dundee,4,0
104
+ 103,2,hydrazine,N[NH2],Dundee,4,0
105
+ 104,2,hydroquinone,"[OH]c1ccc([OH,NH2,NH])cc1",Dundee,4,0
106
+ 105,2,hydroxamic acid,C(=O)N[OH],Dundee,4,0
107
+ 106,2,imine,C=[N!R],Dundee,4,0
108
+ 107,2,imine,"N=[CR0][N,n,O,S]",Dundee,4,0
109
+ 108,2,iodine,I,Dundee,4,0
110
+ 109,2,isocyanate,N=C=O,Dundee,4,0
111
+ 110,2,isolated alkene,"[$([CH2]),$([CH][CX4]),$(C([CX4])[CX4])]=[$([CH2]),$([CH][CX4]),$(C([CX4])[CX4])]",Dundee,4,0
112
+ 111,2,ketene,C=C=O,Dundee,4,0
113
+ 112,2,"methylidene-1,3-dithiole",S1C=CSC1=S,Dundee,4,0
114
+ 113,2,Michael acceptor,"C=!@CC=[O,S]",Dundee,4,0
115
+ 114,2,Michael acceptor,"[$([CH]),$(CC)]#CC(=O)[C,c]",Dundee,4,0
116
+ 115,2,Michael acceptor,"[$([CH]),$(CC)]#CS(=O)(=O)[C,c]",Dundee,4,0
117
+ 116,2,Michael acceptor,C=C(C=O)C=O,Dundee,4,0
118
+ 117,2,Michael acceptor,"[$([CH]),$(CC)]#CC(=O)O[C,c]",Dundee,4,0
119
+ 118,2,N oxide,"[NX2,nX3][OX1]",Dundee,4,0
120
+ 119,2,"N-acyl-2-amino-5-mercapto-1,3,4-thiadiazole",s1c(S)nnc1NC=O,Dundee,4,0
121
+ 120,2,N-C-halo,"NC[F,Cl,Br,I]",Dundee,4,0
122
+ 121,2,N-halo,"[NX3,NX4][F,Cl,Br,I]",Dundee,4,0
123
+ 122,2,N-hydroxyl pyridine,n[OH],Dundee,4,0
124
+ 123,2,nitro group,[N+](=O)[O-],Dundee,4,0
125
+ 124,2,N-nitroso,[#7]-N=O,Dundee,4,0
126
+ 125,2,oxime,"[C,c]=N[OH]",Dundee,4,0
127
+ 126,2,oxime,"[C,c]=NOC=O",Dundee,4,0
128
+ 127,2,Oxygen-nitrogen single bond,"[OR0,NR0][OR0,NR0]",Dundee,4,0
129
+ 128,2,perfluorinated chain,[CX4](F)(F)[CX4](F)F,Dundee,4,0
130
+ 129,2,peroxide,OO,Dundee,4,0
131
+ 130,2,phenol ester,c1ccccc1OC(=O)[#6],Dundee,4,0
132
+ 131,2,phenyl carbonate,c1ccccc1OC(=O)O,Dundee,4,0
133
+ 132,2,phosphor,P,Dundee,4,0
134
+ 133,2,phthalimide,"[cR,CR]~C(=O)NC(=O)~[cR,CR]",Dundee,4,0
135
+ 134,2,Polycyclic aromatic hydrocarbon,a1aa2a3a(a1)A=AA=A3=AA=A2,Dundee,4,0
136
+ 135,2,Polycyclic aromatic hydrocarbon,a21aa3a(aa1aaaa2)aaaa3,Dundee,4,0
137
+ 136,2,Polycyclic aromatic hydrocarbon,a31a(a2a(aa1)aaaa2)aaaa3,Dundee,4,0
138
+ 137,2,polyene,[CR0]=[CR0][CR0]=[CR0],Dundee,4,0
139
+ 138,2,quaternary nitrogen,"[s,S,c,C,n,N,o,O]~[nX3+,NX3+](~[s,S,c,C,n,N])~[s,S,c,C,n,N]",Dundee,4,0
140
+ 139,2,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]",Dundee,4,0
141
+ 140,2,quaternary nitrogen,[*]=[N+]=[*],Dundee,4,0
142
+ 141,2,saponine derivative,O1CCCCC1OC2CCC3CCCCC3C2,Dundee,4,0
143
+ 142,2,silicon halogen,"[Si][F,Cl,Br,I]",Dundee,4,0
144
+ 143,2,stilbene,c1ccccc1C=Cc2ccccc2,Dundee,4,0
145
+ 144,2,sulfinic acid,"[SX3](=O)[O-,OH]",Dundee,4,0
146
+ 145,2,Sulfonic acid,"[C,c]S(=O)(=O)O[C,c]",Dundee,4,0
147
+ 146,2,Sulfonic acid,"S(=O)(=O)[O-,OH]",Dundee,4,0
148
+ 147,2,sulfonyl cyanide,S(=O)(=O)C#N,Dundee,4,0
149
+ 148,2,sulfur oxygen single bond,[SX2]O,Dundee,4,0
150
+ 149,2,sulphate,OS(=O)(=O)[O-],Dundee,4,0
151
+ 150,2,Sulphur-nitrogen single bond,[SX2H0][N],Dundee,4,0
152
+ 151,2,Thiobenzothiazole,c12ccccc1(SC(S)=N2),Dundee,4,0
153
+ 152,2,thiobenzothiazole,c12ccccc1(SC(=S)N2),Dundee,4,0
154
+ 153,2,Thiocarbonyl group,"[C,c]=S",Dundee,4,0
155
+ 154,2,thioester,SC=O,Dundee,4,0
156
+ 155,2,thiol,[S-],Dundee,4,0
157
+ 156,2,thiol,[SH],Dundee,4,0
158
+ 157,2,Three-membered heterocycle,"*1[O,S,N]*1",Dundee,4,0
159
+ 158,2,triflate,OS(=O)(=O)C(F)(F)F,Dundee,4,0
160
+ 159,2,triphenyl methylsilyl,"[SiR0,CR0](c1ccccc1)(c2ccccc2)(c3ccccc3)",Dundee,4,0
161
+ 160,2,triple bond,C#C,Dundee,4,0
162
+ 161,3,2halo_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",BMS,7,0
163
+ 162,3,2halo_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",BMS,7,0
164
+ 163,3,2halo_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",BMS,7,0
165
+ 164,3,2halo_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",BMS,7,0
166
+ 165,3,2halo_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;!$(c-N)]1",BMS,7,0
167
+ 166,3,2halo_pyridine_5EWG,"[#7;R1]1[#6;!$(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);!$(c-N)]1",BMS,7,0
168
+ 167,3,2halo_pyrimidine_5EWG,"[#7;R1]1[#6]([F,Cl,Br,I])[#7][#6][#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#6]1",BMS,7,0
169
+ 168,3,3halo_pyridazine_2EWG,"[#7;R1]1[#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#6]([F,Cl,Br,I])[#6][#6][#7]1",BMS,7,0
170
+ 169,3,3halo_pyridazine_4EWG,"[#7;R1]1[#6][#6]([F,Cl,Br,I])[#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#6][#7]1",BMS,7,0
171
+ 170,3,4_pyridone_3_5_EWG,"[#7,#8,#16]1~[#6;H]~[#6]([$(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-]),$(C=O)])~[#6;H]1",BMS,7,0
172
+ 171,3,4halo_pyridine_3EWG,"[#7;R1]1[#6;!$(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);!$(c-N)]1",BMS,7,0
173
+ 172,3,4halo_pyrimidine_2_6EWG,"[#7]1[#6]([$(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-]),$(C=O)])",BMS,7,0
174
+ 173,3,4halo_pyrimidine_5EWG,"[#7]1[#6][#7;R1][#6]([F,Cl,Br,I])[#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#6]1",BMS,7,0
175
+ 174,3,CH2_S#O_3_ring,"[CH2]1[O,S]C1",BMS,7,0
176
+ 175,3,HOBT_ester,"O=C(-[!N])O[$(nnn),$([#7]-[#7]=[#7])]",BMS,7,0
177
+ 176,3,NO_phosphonate,P(=O)ON,BMS,7,0
178
+ 177,3,acrylate,[CH2]=[C;!$(C-N);!$(C-O)]C(=O),BMS,7,0
179
+ 178,3,activated_4mem_ring,"[#6]1~[$(C(=O)),$(S(=O))]~[O,S,N]~[$(C(=O)),$(S(=O))]1",BMS,7,0
180
+ 179,3,activated_S#O_3_ring,"C1~[O,S]~[C,N,O,S]1[a,N,O,S]",BMS,7,0
181
+ 180,3,activated_acetylene,"[$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O))]C#[C;!$(C-N);!$(C-n)]",BMS,7,0
182
+ 181,3,activated_diazo,"[N;!R]([$(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-]),$(C(=O))])",BMS,7,0
183
+ 182,3,activated_vinyl_ester,"O=COC=[$(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))]",BMS,7,0
184
+ 183,3,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)));!$(C(N))]",BMS,7,0
185
+ 184,3,acyclic_imide,"[C,c][C;!R](=O)[N;!R][C;!R](=O)[C,c]",BMS,7,0
186
+ 185,3,acyl_123_triazole,[#7;R1]1~[#7;R1]~[#7;R1](-C(=O))~[#6]~[#6]1,BMS,7,0
187
+ 186,3,acyl_134_triazole,[#7]1~[#7]~[#6]~[#7](-C(=O)[!N])~[#6]1,BMS,7,0
188
+ 187,3,acyl_activated_NO,"O=C(-[!N])O[$([#7;+]),$(N(C=[O,S,N])(C=[O,S,N]))]",BMS,7,0
189
+ 188,3,acyl_cyanide,C(=O)-C#N,BMS,7,0
190
+ 189,3,acyl_imidazole,"[C;!$(C-N)](=O)[#7]1[#6;H1,$([#6]([*;!R]))][#7][#6;H1,$([#6]([*;!R]))][#6;H1,$([#6]([*;!R]))]1",BMS,7,0
191
+ 190,3,acyl_pyrazole,"[C;!$(C-N)](=O)[#7]1[#7][#6;H1,$([#6]([*;!R]))][#6;H1,$([#6]([*;!R]))][#6;H1,$([#6]([*;!R]))]1",BMS,7,0
192
+ 191,3,aldehyde,"[C,c][C;H1](=O)",BMS,7,0
193
+ 192,3,alpha_dicarbonyl,C(=O)!@C(=O),BMS,7,0
194
+ 193,3,alpha_halo_EWG,"[$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-])]-[CH,CH2]-[Cl,Br,I,$(O(S(=O)(=O)))]",BMS,7,0
195
+ 194,3,alpha_halo_amine,"[F,Cl,Br,I,$(O(S(=O)(=O)))]-[CH,CH2;!$(C(F)F)]-[N,n]",BMS,7,0
196
+ 195,3,alpha_halo_carbonyl,"C(=O)([CH,CH2][Cl,Br,I,$(O(S(=O)(=O)))])",BMS,7,0
197
+ 196,3,alpha_halo_heteroatom,"[N,n,O,S;!$(S(=O)(=O))]-[CH,CH2;!$(C(F)(F))][F,Cl,Br,I,$(O(S(=O)(=O)))]",BMS,7,0
198
+ 197,3,alpha_halo_heteroatom_tert,"[N,n,O,S;!$(S(=O)(=O))]-C([Cl,Br,I,$(O(S(=O)(=O)))])(C)(C)",BMS,7,0
199
+ 198,3,anhydride,"[$(C(=O)),$(C(=S))]-[O,S]-[$(C(=O)),$(C(=S)),$(C(=[N;!R])),$(C(=N(-[C;X4])))]",BMS,7,0
200
+ 199,3,aryl_phosphonate,P(=O)-[O;!R]-a,BMS,7,0
201
+ 200,3,aryl_thiocarbonyl,a-[S;X2;!R]-[C;!R](=O),BMS,7,0
202
+ 201,3,azide,"[$(N#[N+]-[N-]),$([N-]=[N+]=N)]",BMS,7,0
203
+ 202,3,aziridine_diazirine,"[C,N]1~[C,N]~N~1",BMS,7,0
204
+ 203,3,azo_amino,[N]=[N;!R]-[N],BMS,7,0
205
+ 204,3,azo_aryl,c[N;!R;!+]=[N;!R;!+]-c,BMS,7,0
206
+ 205,3,azo_filter1,[N;!R]=[N;!R]-[N]=[*],BMS,7,0
207
+ 206,3,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)],BMS,7,0
208
+ 207,3,azo_filter3,[N;!R]-[N;!R]-[N;!R],BMS,7,0
209
+ 208,3,azo_filter4,a-N=N-[N;H2],BMS,7,0
210
+ 209,3,bad_boron,"[B-,BH2,BH3,$(B(F)(F))]",BMS,7,0
211
+ 210,3,bad_cations,"[C+,F+,Cl+,Br+,I+,Se+]",BMS,7,0
212
+ 211,3,benzidine_like,c([N;!+])1ccc(c2ccc([N;!+])cc2)cc1,BMS,7,0
213
+ 212,3,beta_lactone,"[#6,#15,#16]1(=O)~[#6]~[#6]~[#8,#16]1",BMS,7,0
214
+ 213,3,betalactam,C1(=O)~[#6]~[#6]N1,BMS,7,0
215
+ 214,3,betalactam_EWG,"C1(=O)~[#6]~[#6]N1([$(S(=O)(=O)[C,c,O&D2]),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)[C,c,O&D2])])",BMS,7,0
216
+ 215,3,bis_activated_aryl_ester,"O=[C,S]Oc1aaa([$(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),$(C(=O)N)])1",BMS,7,0
217
+ 216,3,bis_keto_olefin,"CC(=O)[$([C&H1]),$(C-F),$(C-Cl),$(C-Br),$(C-I)]=[$([C&H1]),$(C-F),$(C-Cl),$(C-Br),$(C-I)]C(=O)C",BMS,7,0
218
+ 217,3,boron_warhead,"[C,c]~[#5]",BMS,7,0
219
+ 218,3,branched_polycyclic_aromatic,a1(a2aa(a3aaaaa3)aa(a4aaaaa4)a2)aaaaa1,BMS,7,0
220
+ 219,3,carbodiimide_iso#thio#cyanate,"N=C=[N,O,S]",BMS,7,0
221
+ 220,3,carbonyl_halide,"O=C[F,Cl,Br,I]",BMS,7,0
222
+ 221,3,contains_metal,"[$([Ru]),$([Rh]),$([#34]),$([Pd]),$([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]),$([Ge]),$([#33]),$([Y]),$([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])]",BMS,7,0
223
+ 222,3,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]),$([O,S,#7;R1;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][O,S,#7;R1;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][O,S,#7;R1;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18])]",BMS,7,0
224
+ 223,3,cyano_phosphonate,"P(O[A,a])(O[A,a])(=O)C#N",BMS,7,0
225
+ 224,3,cyanohydrin,"[C;X4](-[OH,NH1,NH2,SH])(-C#N)",BMS,7,0
226
+ 225,3,diamino_sulfide,"[N,n]~[S;!R;D2]~[N,n]",BMS,7,0
227
+ 226,3,diazo_carbonyl,"[$(N=N=C~C=O),$(N#N-C~C=O)]",BMS,7,0
228
+ 227,3,diazonium,a[N+]#N,BMS,7,0
229
+ 228,3,dicarbonyl_sulfonamide,"[$(N(-C(=O))(-C(=O))(-S(=O))),$(n([#6](=O))([#6](=O))([#16](=O)))]",BMS,7,0
230
+ 229,3,disulfide_acyclic,[S;!R;X2]-[S;!R;X2],BMS,7,0
231
+ 230,3,disulfonyliminoquinone,S(=O)(=O)N=C1C=CC(=NS(=O)(=O))C=C1,BMS,7,0
232
+ 231,3,double_trouble_warhead,NC(C[S;D1])C([N;H1]([O;D1]))=O,BMS,7,0
233
+ 232,3,flavanoid,O=C2CC(a3aaaaa3)Oa1aaaaa12,BMS,7,0
234
+ 233,3,four_nitriles,C#N.C#N.C#N.C#N,BMS,7,0
235
+ 234,3,gte_10_carbon_sb_chain,[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R],BMS,7,0
236
+ 235,3,gte_2_N_quats,"[N,n;H0;+;!$(N~O);!$(n~O)].[N,n;H0;+;!$(N~O);!$(n~O)]",BMS,7,0
237
+ 236,3,gte_2_free_phos,P([O;D1])=O.P([O;D1])=O,BMS,7,0
238
+ 237,3,gte_2_sulfonic_acid,"[C,c]S(=O)(=O)[O;D1].[C,c]S(=O)(=O)[O;D1]",BMS,7,0
239
+ 238,3,gte_3_COOH,C(=O)[O;D1].C(=O)[O;D1].C(=O)[O;D1],BMS,7,0
240
+ 239,3,gte_3_iodine,[#53].[#53].[#53],BMS,7,0
241
+ 240,3,gte_4_basic_N,"[N;!$(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));!$(N-c)]",BMS,7,0
242
+ 241,3,gte_4_nitro,"[$([N+](=O)[O-]),$(N(=O)=O)].[$([N+](=O)[O-]),$(N(=O)=O)].[$([N+](=O)[O-]),$(N(=O)=O)].[$([N+](=O)[O-]),$(N(=O)=O)]",BMS,7,0
243
+ 242,3,gte_5_phenolic_OH,a[O;D1].a[O;D1].a[O;D1].a[O;D1].a[O;D1],BMS,7,0
244
+ 243,3,gte_7_aliphatic_OH,C[O;D1].C[O;D1].C[O;D1].C[O;D1].C[O;D1].C[O;D1].C[O;D1],BMS,7,0
245
+ 244,3,gte_7_total_hal,"[Cl,Br,I].[Cl,Br,I].[Cl,Br,I].[Cl,Br,I].[Cl,Br,I].[Cl,Br,I].[Cl,Br,I]",BMS,7,0
246
+ 245,3,gte_8_CF2_or_CH2,"[CH2,$(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,$(C(F)(F));R0]",BMS,7,0
247
+ 246,3,halo_5heterocycle_bis_EWG,"[#7,#8,#16]1[#6]([$(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-]),$(C(=O))])[#7][#6]1([Cl,Br,I])",BMS,7,0
248
+ 247,3,halo_acrylate,"[$([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))),$(C(c)(C(=O)))])",BMS,7,0
249
+ 248,3,halo_imino,"C(=[#7])([Cl,Br,I,$(O(S(=O)(=O)))])",BMS,7,0
250
+ 249,3,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-]),$(C=O)])",BMS,7,0
251
+ 250,3,halo_phenolic_carbonyl,"C(=O)Oc1c([Cl,F])[cH1,$(c[F,Cl])]c([F,Cl])[cH1,$(c[F,Cl])]c1([F,Cl])",BMS,7,0
252
+ 251,3,halo_phenolic_sulfonyl,"S(=O)Oc1c([Cl,F])[cH1,$(c[F,Cl])]c([F,Cl])[cH1,$(c[F,Cl])]c1([F,Cl])",BMS,7,0
253
+ 252,3,halogen_heteroatom,"[!C;!c;!H][F,Cl,Br,I]",BMS,7,0
254
+ 253,3,hetero_silyl,[Si]~[!#6],BMS,7,0
255
+ 254,3,hydrazine,[N;X3;!$(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));!$(N-C(=N))],BMS,7,0
256
+ 255,3,hydrazothiourea,[N;!R]=NC(=S)N,BMS,7,0
257
+ 256,3,hydroxamate_warhead,C([N;H1]([O;D1]))=O,BMS,7,0
258
+ 257,3,hyperval_sulfur,"[$([#16&D3]),$([#16&D4])]=,:[#6]",BMS,7,0
259
+ 258,3,isonitrile,[N+]#[C-],BMS,7,0
260
+ 259,3,keto_def_heterocycle,"[$(c([C;!R;!$(C-[N,O,S]);!$(C-[H])](=O))1naaaa1),$(c([C;!R;!$(C-[N,O,S]);!$(C-[H])](=O))1naa[n,s,o]1)]",BMS,7,0
261
+ 260,3,linear_polycyclic_aromatic_I,"[$(a12aaaaa1aa3a(aa(aaaa4)a4a3)a2),$(a12aaaaa1aa3a(aaa4a3aaaa4)a2),$(a12aaaaa1a(aa5)a3a(aaa4a3a5aaa4)a2)]",BMS,7,0
262
+ 261,3,linear_polycyclic_aromatic_II,"[$(a12aaaa4a1a3a(aaaa3aa4)aa2),$(a12aaaaa1a3a(aaa4a3aaaa4)aa2),$(a1(a(aaaa4)a4a3a2aaaa3)a2aaaa1)]",BMS,7,0
263
+ 262,3,maleimide_etc,"[$([C;H1]),$(C(-[F,Cl,Br,I]))]1=[$([C;H1]),$(C(-[F,Cl,Br,I]))]C(=O)[N,O,S]C(=O)1",BMS,7,0
264
+ 263,3,meldrums_acid_deriv,O=C1OC(C)(C)OC(C1)=O,BMS,7,0
265
+ 264,3,monofluoroacetate,"[C;H2](F)C(=O)[O,N,S]",BMS,7,0
266
+ 265,3,nitrone,[C;!R]=[N+][O;D1],BMS,7,0
267
+ 266,3,nitrosamine,N-[N;X2](=O),BMS,7,0
268
+ 267,3,non_ring_CH2O_acetal,"[O,N,S;!$(S~O)]!@[CH2]!@[O,S,N;!$(S~O)]",BMS,7,0
269
+ 268,3,non_ring_acetal,"[O,N,S;!$(S~O)]!@[C;H1;X4]!@[O,N,S;!$(S~O)]",BMS,7,0
270
+ 269,3,non_ring_ketal,"[O,N,S;!$(S~O)]!@[C;H0;X4](!@[O,N,S;!$(S~O)])(C)",BMS,7,0
271
+ 270,3,ortho_hydroiminoquinone,c1c([N;D1])c([N;D1])c[cH1][cH1]1,BMS,7,0
272
+ 271,3,ortho_hydroquinone,"a1c([O,S;D1])c([O,S;D1])a[cH1][cH1]1",BMS,7,0
273
+ 272,3,ortho_nitrophenyl_carbonyl,"[#6]1(-O-[C;!R](=[O,N;!R]))[#6]([$(N(=O)(=O)),$([N+](=O)[O-])])[#6][#6][#6][#6]1",BMS,7,0
274
+ 273,3,ortho_quinone,"[CH1,$(C(-[Cl,Br,I]))]1=CC(=[O,N,S;!R])C(=[O,N,S])C=[CH1,$(C(-[Cl,Br,I]))]1",BMS,7,0
275
+ 274,3,oxaziridine,"C1~[O,S]~N1",BMS,7,0
276
+ 275,3,oxime,[$(C=N[O;D1]);!$(C=[N+])][#6][#6],BMS,7,0
277
+ 276,3,oxonium,"[o+,O+]",BMS,7,0
278
+ 277,3,para_hydroiminoquinone,a1[cH1]c([N;D1])[cH1]ac([N;D1])1,BMS,7,0
279
+ 278,3,para_hydroquinone,"a1[cH1]c([O,S;D1])[cH1]ac([O,S;D1])1",BMS,7,0
280
+ 279,3,para_nitrophenyl_ester,"[#6]1(-O(-[C;!R](-[!N])(=[O,N;!R])))[#6][#6][#6]([$(N(=O)(=O)),$([N+](=O)[O-])])[#6][#6]1",BMS,7,0
281
+ 280,3,para_quinone,"[CH1,$(C(-[Cl,Br,I]))]1=[CH1,$(C(-[Cl,Br,I]))]C(=[O,N,S])[CH1,$(C(-[Cl,Br,I]))]=[CH1,$(C(-[Cl,Br,I]))]C1(=[O,N,S])",BMS,7,0
282
+ 281,3,paraquat_like,[#6]1[#6][#6]([#6]2[#6][#6][#7;+][#6][#6]2)[#6][#6][#7;+]1,BMS,7,0
283
+ 282,3,pentafluorophenylester,C(=O)Oc1c(F)c(F)c(F)c(F)c1(F),BMS,7,0
284
+ 283,3,perchloro_cp,C1(Cl)(Cl)C(Cl)C(Cl)=C(Cl)C1(Cl),BMS,7,0
285
+ 284,3,perhalo_dicarbonyl_phenyl,"c1(C=O)c([Br,Cl,I])c([Br,Cl,I])c([Br,Cl,I])c([Br,Cl,I])c1(C=O)",BMS,7,0
286
+ 285,3,perhalo_phenyl,"c1c([Br,Cl,I])c([Br,Cl,I])c([Br,Cl,I])c([Br,Cl,I])c1([Br,Cl,I])",BMS,7,0
287
+ 286,3,peroxide,[#8]~[#8],BMS,7,0
288
+ 287,3,phenolate_bis_EWG,"O=[C,S]Oc1aaa([$(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),$(C(=O)N)])1",BMS,7,0
289
+ 288,3,phos_serine_warhead,NC(COP(O)(O)=O)C(O)=O,BMS,7,0
290
+ 289,3,phos_threonine_warhead,NC(C(C)OP(O)(O)=O)C(O)=O,BMS,7,0
291
+ 290,3,phos_tyrosine_warhead,NC(Cc1ccc(OP(O)(O)=O)cc1)C(O)=O,BMS,7,0
292
+ 291,3,phosphite,"[c,C]-[P;v3]",BMS,7,0
293
+ 292,3,phosphonium,[#15;+]~[!O],BMS,7,0
294
+ 293,3,phosphorane,C=P,BMS,7,0
295
+ 294,3,phosphorous_nitrogen_bond,"[#15]~[N,n]",BMS,7,0
296
+ 295,3,phosphorus_phosphorus_bond,P~P,BMS,7,0
297
+ 296,3,phosphorus_sulfur_bond,P~S,BMS,7,0
298
+ 297,3,polyene,C=[C;!R][C;!R]=[C;!R][C;!R]=[C;!R],BMS,7,0
299
+ 298,3,polyhalo_phenol_a,"c1c([O;D1])c(-[Cl,Br,I])c(-[Cl,Br,I])cc1.c1c([O;D1])c(-[Cl,Br,I])c(-[Cl,Br,I])cc1",BMS,7,0
300
+ 299,3,polyhalo_phenol_b,"c1c([O;D1])c(-[Cl,Br,I])cc(-[Cl,Br,I])c1.c1c([O;D1])c(-[Cl,Br,I])cc(-[Cl,Br,I])c1",BMS,7,0
301
+ 300,3,polyhalo_phenol_c,"c1c([O;D1])ccc(-[Cl,Br,I])c(-[Cl,Br,I])1.c1c([O;D1])ccc(-[Cl,Br,I])c(-[Cl,Br,I])1",BMS,7,0
302
+ 301,3,polyhalo_phenol_d,"c(-[Cl,Br,I])1c([O;D1])c(-[Cl,Br,I])ccc1.c(-[Cl,Br,I])1c([O;D1])c(-[Cl,Br,I])ccc1",BMS,7,0
303
+ 302,3,polyhalo_phenol_e,"c1c([O;D1])ccc(-[Cl,Br,I])c(-[Cl,Br,I])1.c1c([O;D1])ccc(-[Cl,Br,I])c(-[Cl,Br,I])1",BMS,7,0
304
+ 303,3,polysulfide,[S;D2]-[S;D2]-[S;D2],BMS,7,0
305
+ 304,3,porphyrin,"[#6;r16,r17,r18]~[#6]1~[#6]~[#6]~[#6](~[#6])~[#7]1",BMS,7,0
306
+ 305,3,primary_halide_sulfate,"[CH2][Cl,Br,I,$(O(S(=O)(=O)[!$(N);!$([O&D1])]))]",BMS,7,0
307
+ 306,3,quat_N_N,"[N,n;R;+]!@[N,n]",BMS,7,0
308
+ 307,3,quat_N_acyl,"[N,n;+]!@C(=O)",BMS,7,0
309
+ 308,3,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])",BMS,7,0
310
+ 309,3,rhodanine,C(=C)1SC(=S)NC(=O)1,BMS,7,0
311
+ 310,3,secondary_halide_sulfate,"[CH;!$(C=C)][Cl,Br,I,$(O(S(=O)(=O)[!$(N);!$([O&D1])]))]",BMS,7,0
312
+ 311,3,sulf_D2_nitrogen,[S;D2](-[N;!$(N(=C));!$(N(-S(=O)(=O)));!$(N(-C(=O)))]),BMS,7,0
313
+ 312,3,sulf_D2_oxygen_D2,[S;D2][O;D2],BMS,7,0
314
+ 313,3,sulf_D3_nitrogen,"[S;D3](-N)(-[c,C])(-[c,C])",BMS,7,0
315
+ 314,3,sulfite_sulfate_ester,"[C,c]OS(=O)O[C,c]",BMS,7,0
316
+ 315,3,sulfonium,[S+;X3;$(S-C);!$(S-[O;D1])],BMS,7,0
317
+ 316,3,sulfonyl_anhydride,"[$(C(=O)),$(S(=O)(=O))][O,S](S(=O)(=O))",BMS,7,0
318
+ 317,3,sulfonyl_halide,"S(=O)(=O)[F,Cl,Br,I]",BMS,7,0
319
+ 318,3,sulfonyl_heteroatom,"[!#6;!#1;!#11;!#19]O(S(=O)(=O)(-[C,c]))",BMS,7,0
320
+ 319,3,sulphonyl_cyanide,S(=O)(=O)C#N,BMS,7,0
321
+ 320,3,tertiary_halide_sulfate,"[C;X4](-[Cl,Br,I,$(O(S(=O)(=O)[!$(N);!$([O&D1])]))])(-[c,C])(-[c,C])(-[c,C])",BMS,7,0
322
+ 321,3,thio_hydroxamate,"[S;D2]([$(N(=C)),$(N(-S(=O)(=O))),$(N(-C(=O)))])",BMS,7,0
323
+ 322,3,thio_xanthate,[S;!R]-[C;!R](=[S;!R])(-[S;!R]),BMS,7,0
324
+ 323,3,thiocarbonate,"SC(=O)[O,S]",BMS,7,0
325
+ 324,3,thioester,"[S;!R;H0]C(=[S,O;!R])([!O;!S;!N])",BMS,7,0
326
+ 325,3,thiol_warhead,NC(C[S;D1])C(O)=O,BMS,7,0
327
+ 326,3,thiopyrylium,"c1[S,s;+]cccc1",BMS,7,0
328
+ 327,3,thiosulfoxide,"[C,c][S;X3](~O)-S",BMS,7,0
329
+ 328,3,triamide,"[$(N(-C(=O))(-C(=O))(-C(=O))),$(n([#6](=O))([#6](=O))([#6](=O)))]",BMS,7,0
330
+ 329,3,triaryl_phosphine_oxide,P(=O)(a)(a)(a),BMS,7,0
331
+ 330,3,trichloromethyl_ketone,[$(C(=O));!$(C-N);!$(C-O);!$(C-S)]C(Cl)(Cl)(Cl),BMS,7,0
332
+ 331,3,triflate,OS(=O)(=O)(C(F)(F)(F)),BMS,7,0
333
+ 332,3,trifluoroacetate_ester,C(F)(F)(F)C(=O)O,BMS,7,0
334
+ 333,3,trifluoroacetate_thioester,C(F)(F)(F)C(=O)S,BMS,7,0
335
+ 334,3,trifluoromethyl_ketone,[$(C(=O));!$(C-N);!$(C-O);!$(C-S)]C(F)(F)(F),BMS,7,0
336
+ 335,3,trihalovinyl_heteroatom,"C(-[Cl,Br,I])(-[Cl,Br,I])=C(-[Cl,Br,I])(-[N,O,S])",BMS,7,0
337
+ 336,3,trinitro_aromatic,"[$(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-])]))]",BMS,7,0
338
+ 337,3,trinitromethane_derivative,"C([$([N+](=O)[O-]),$(N(=O)=O)])([$([N+](=O)[O-]),$(N(=O)=O)])([$([N+](=O)[O-]),$(N(=O)=O)])",BMS,7,0
339
+ 338,3,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)]",BMS,7,0
340
+ 339,3,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-]),$(C(=O))])",BMS,7,0
341
+ 340,3,vinyl_carbonyl_EWG,"[C;!R]([$(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]);!$([#7])])",BMS,7,0
342
+ 341,4,ene_six_het_A(483),[#6]-1(-[#6](~[!#6&!#1]~[#6]-[!#6&!#1]-[#6]-1=[!#6&!#1])~[!#6&!#1])=[#6;!R],PAINS,6,0
343
+ 342,4,hzone_phenol_A(479),c:1:c:c(:c(:c:c:1)-[#6]=[#7]-[#7])-[O;H1],PAINS,6,0
344
+ 343,4,anil_di_alk_A(478),"[C;H2]N([C;H2])c1cc([$([H]),$([C;H2]),$([O][C;H2][C;H2])])c(N)c([H])c1",PAINS,6,0
345
+ 344,4,indol_3yl_alk(461),"n:1(c(c(c:2:c:1:c:c:c:c:2-[H])-[C;D4]-[H])-[$([C;H2]),$([C]=,:[!C]),$([C;H1][N]),$([C;H1]([C;H2])[N;H1][C;H2]),$([C;H1]([C;H2])[C;H2][N;H1][C;H2])])-[$([H]),$([C;H2])]",PAINS,6,0
346
+ 345,4,quinone_A(370),"[!#6&!#1]=[#6]-1-[#6]=,:[#6]-[#6](=[!#6&!#1])-[#6]=,:[#6]-1",PAINS,6,0
347
+ 346,4,azo_A(324),[#7;!R]=[#7],PAINS,6,0
348
+ 347,4,imine_one_A(321),"[#6]-[#6](=[!#6&!#1;!R])-[#6](=[!#6&!#1;!R])-[$([#6]),$([#16](=[#8])=[#8])]",PAINS,6,0
349
+ 348,4,mannich_A(296),[#7]-[C;X4]-c1ccccc1-[O;H1],PAINS,6,0
350
+ 349,4,anil_di_alk_B(251),c:1:c:c(:c:c:c:1-[#7](-[#6;X4])-[#6;X4])-[#6]=[#6],PAINS,6,0
351
+ 350,4,anil_di_alk_C(246),"c:1:c:c(:c:c:c:1-[#8]-[#6;X4])-[#7](-[#6;X4])-[$([#1]),$([#6;X4])]",PAINS,6,0
352
+ 351,4,ene_rhod_A(235),[#7]-1-[#6](=[#16])-[#16]-[#6](=[#6])-[#6]-1=[#8],PAINS,6,0
353
+ 352,4,hzone_phenol_B(215),c:1(:c:c:c(:c:c:1)-[#6]=[#7]-[#7])-[#8]-[#1],PAINS,6,0
354
+ 353,4,ene_five_hetA1(201A),"[#6]-1(=[#6])-[#6]=[#7]-[#7,#8,#16]-[#6]-1=[#8]",PAINS,6,0
355
+ 354,4,ene_five_het_A(201),[#6]-1(=[#6])-[#6]=[#7]-[!#6&!#1]-[#6]-1=[#8],PAINS,6,0
356
+ 355,4,anil_di_alk_D(198),"c:1:c:c(:c:c:c:1-[#7](-[#6;X4])-[#6;X4])-[#6;X4]-[$([#8]-[#1]),$([#6]=[#6]-[#1]),$([#7]-[#6;X4])]",PAINS,6,0
357
+ 356,4,imine_one_isatin(189),[#8]=[#6]-2-[#6](=!@[#7]-[#7])-c:1:c:c:c:c:c:1-[#7]-2,PAINS,6,0
358
+ 357,4,anil_di_alk_E(186),"[#6](-[#1])-[#7](-[#6](-[#1])-[#1])-c:1:c(:c(:c(:c(:c:1-[#1])-[$([#1]),$([#6](-[#1])-[#1])])-[#6](-[#1])-[$([#1]),$([#6]-[#1])])-[#1])-[#1]",PAINS,6,0
359
+ 358,4,thiaz_ene_A(128),"[#6]-1(=[#6](-[$([#1]),$([#6](-[#1])-[#1]),$([#6]=[#8])])-[#16]-[#6](-[#7]-1-[$([#1]),$([#6]-[#1]),$([#6]:[#6])])=[#7;!R])-[$([#6](-[#1])-[#1]),$([#6]:[#6])]",PAINS,6,0
360
+ 359,4,pyrrole_A(118),n2(-[#6]:1:[!#1]:[#6]:[#6]:[#6]:[#6]:1)c(cc(c2-[#6;X4])-[#1])-[#6;X4],PAINS,6,0
361
+ 360,4,catechol_A(92),c:1:c:c(:c(:c:c:1)-[#8;H1])-[#8;H1],PAINS,6,0
362
+ 361,4,ene_five_het_B(90),[#6]-1(=[#6])-[#6](-[#7]=[#6]-[#16]-1)=[#8],PAINS,6,0
363
+ 362,4,imine_one_fives(89),[#6]-1=[!#1]-[!#6&!#1]-[#6](-[#6]-1=[!#6&!#1;!R])=[#8],PAINS,6,0
364
+ 363,4,ene_five_het_C(85),[#6]-1(-[#6](-[#6]=[#6]-[!#6&!#1]-1)=[#6])=[!#6&!#1],PAINS,6,0
365
+ 364,4,hzone_pipzn(79),"CN1[C;H2][C;H2]N(N=[C;H1][#6]=,:[#6])[C;H2][C;H2]1",PAINS,6,0
366
+ 365,4,keto_keto_beta_A(68),c:1-2:c(:c:c:c:c:1)-[#6](=[#8])-[#6;X4]-[#6]-2=[#8],PAINS,6,0
367
+ 366,4,hzone_pyrrol(64),Cn1cccc1C=NN,PAINS,6,0
368
+ 367,4,ene_one_ene_A(57),[#6]=!@[#6](-[!#1])-@[#6](=!@[!#6&!#1])-@[#6](=!@[#6])-[!#1],PAINS,6,0
369
+ 368,4,cyano_ene_amine_A(56),N#CC=C(N)C(C#N)C#N,PAINS,6,0
370
+ 369,4,ene_five_one_A(55),c:1-2:c(:c:c:c:c:1)-[#6](=[#8])-[#6](=[#6])-[#6]-2=[#8],PAINS,6,0
371
+ 370,4,cyano_pyridone_A(54),N#Cc1ccc[#7;H1]c1=S,PAINS,6,0
372
+ 371,4,anil_alk_ene(51),c:1:c:c-2:c(:c:c:1)-[#6]-3-[#6](-[#6]-[#7]-2)-[#6]-[#6]=[#6]-3,PAINS,6,0
373
+ 372,4,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,PAINS,6,0
374
+ 373,4,ene_five_het_D(46),[#6]-1(=[#6])-[#6](=[#8])-[#7]-[#7]-[#6]-1=[#8],PAINS,6,0
375
+ 374,4,thiophene_amino_Aa(45),[H]N([H])c1sc([!#1])c([!#1])c1C=O,PAINS,6,0
376
+ 375,4,ene_five_het_E(44),[#7]-[#6]=!@[#6]-2-[#6](=[#8])-c:1:c:c:c:c:c:1-[!#6&!#1]-2,PAINS,6,0
377
+ 376,4,sulfonamide_A(43),"NS(=O)(=O)c1cc([F,Cl,Br,I])cc([F,Cl,Br,I])c1O",PAINS,6,0
378
+ 377,4,thio_ketone(43),[#6]-[#6](=[#16])-[#6],PAINS,6,0
379
+ 378,4,sulfonamide_B(41),[H]N(c1ccc([O;H1])cc1)S(=O)=O,PAINS,6,0
380
+ 379,4,anil_no_alk(40),"c:1(:c(:c(:c(:c(:c:1-[#1])-[#1])-[$([#8]),$([#7]),$([#6](-[#1])-[#1])])-[#1])-[#1])-[#7](-[#1])-[#1]",PAINS,6,0
381
+ 380,4,thiophene_amino_Ab(40),"[$([#1]),$([#6](-[#1])-[#1]),$([#6]:[#6])]-c:1:c(:c(:c(:s:1)-[#7](-[#1])-[#6](=[#8])-[#6])-[#6](=[#8])-[#8])-[$([#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1),$([#6]:1:[#16]:[#6]:[#6]:[#6]:1)]",PAINS,6,0
382
+ 381,4,het_pyridiniums_A(39),"[H]c1c([$([N]),$([H])])ccc2ccc[n+]([$([O;X1]),$([C;H3]),$([#6][#6]:[#6]),$([#6][#6][#8]),$([#6][#6](C)=[#8]),$([#6][#6](N)=[#8]),$([#6][#6][#6])])c12",PAINS,6,0
383
+ 382,4,anthranil_one_A(38),CC(=O)c1ccccc1[#7;H1][!$([#6]=[#8])],PAINS,6,0
384
+ 383,4,cyano_imine_A(37),[#7;H1][#7]=[#6](-[#6]#[#7])-[#6]=[!#6&!#1;!R],PAINS,6,0
385
+ 384,4,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",PAINS,6,0
386
+ 385,4,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]),$([#6](-[#1])(-[#1])-[#6](-[#1])-[#8]-[#1])])-[#1])-[#1]",PAINS,6,0
387
+ 386,4,rhod_sat_A(33),[#7]-1-[#6](=[#16])-[#16]-[#6;X4]-[#6]-1=[#8],PAINS,6,0
388
+ 387,4,hzone_enamin(30),"[#7][#7]=[#6][#6](-[$([#1]),$([#6])])=[#6]([#6])-!@[$([#7]),$([#8])]",PAINS,6,0
389
+ 388,4,pyrrole_B(29),[#6;X4]c1ccc([#6]:[#6])n1c2ccccc2,PAINS,6,0
390
+ 389,4,thiophene_hydroxy(28),s1ccc(c1)-[#8;H1],PAINS,6,0
391
+ 390,4,cyano_pyridone_B(27),"[!#6][#6]1=,:[#7][#6]([#6])=,:[#6](C#N)[#6](=O)[#7]1",PAINS,6,0
392
+ 391,4,imine_one_sixes(27),[#6]-1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])=[#7],PAINS,6,0
393
+ 392,4,dyes5A(27),"[#6]=,:[#6]:[#7]([#6])~[#6]:[#6]=,:[#6][#6]~[#6]:[#7]",PAINS,6,0
394
+ 393,4,naphth_amino_A(25),"c1cc2cccc3[#7][#6]=,:[#7]c(c1)c23",PAINS,6,0
395
+ 394,4,naphth_amino_B(25),[C;X4]1[N;H1]c3cccc2cccc([N;H1]1)c23,PAINS,6,0
396
+ 395,4,ene_one_ester(24),[#6]-[#8]-[#6](=[#8])-[#6](-[#7][#6])=[#6]-[#6](-[#6])=[#8],PAINS,6,0
397
+ 396,4,thio_dibenzo(23),"S=[#6]1[#6]=,:[#6][!#6,!#6][#6]=,:[#6]1",PAINS,6,0
398
+ 397,4,cyano_cyano_A(23),"[#6](-[#6]#[#7])(-[#6]#[#7])-[#6](-[$([#6]#[#7]),$([#6]=[#7])])-[#6]#[#7]",PAINS,6,0
399
+ 398,4,hzone_acyl_naphthol(22),[H]c2c([H])c([H])c1c([H])c(C(=O)NN=C)c(O)c([H])c1c2[H],PAINS,6,0
400
+ 399,4,het_65_A(21),O=Cc1cnn2c([#8;H1])ccnc12,PAINS,6,0
401
+ 400,4,imidazole_A(19),n:1:c(:n(:c(:c:1-c:2:c:c:c:c:c:2)-c:3:c:c:c:c:c:3)-[#1])-[#6]:[!#1],PAINS,6,0
402
+ 401,4,ene_cyano_A(19),[#6](-[#6]#[#7])(-[#6]#[#7])=[#6]-c:1:c:c:c:c:c:1,PAINS,6,0
403
+ 402,4,anthranil_acid_A(19),C=NNc1ccccc1C(=O)[#8;H1],PAINS,6,0
404
+ 403,4,dyes3A(19),"[#6]-,:[#6]:[#7+]=,:[#6][#6]=[#6][#7][#6;X4]",PAINS,6,0
405
+ 404,4,dhp_bis_amino_CN(19),"[#6]=,:[#6]C1C(C#N)=C(N)SC(N)=C1C#N",PAINS,6,0
406
+ 405,4,het_6_tetrazine(18),"[#7]~[#6]:1:[#7]:[#7]:[#6](:[$([#7]),$([#6]-[#1]),$([#6]-[#7]-[#1])]:[$([#7]),$([#6]-[#7])]:1)-[$([#7]-[#1]),$([#8]-[#6](-[#1])-[#1])]",PAINS,6,0
407
+ 406,4,ene_one_hal(17),"[#6]-[#6]=[#6](-[F,Cl,Br,I])-[#6](=[#8])-[#6]",PAINS,6,0
408
+ 407,4,cyano_imine_B(17),N#CC(C#N)=NNc1ccccc1,PAINS,6,0
409
+ 408,4,thiaz_ene_B(17),"[#6]NC(=O)-!@[#6]1=,:[#6]([$([N]),$(NC(=O)[#6]:[#6])])[#7]([$([#6;H2]-[#6;H1]=[#6;H2]),$([#6]=,:[#6])])[#6](=S)[#16]1",PAINS,6,0
410
+ 409,4,ene_rhod_B(16),"[H]C([$([#6]-[#35]),$([#6]:[#6](-[#1]):[#6](-[F,Cl,Br,I]):[#6]:[#6]-[F,Cl,Br,I]),$([#6]:[#6](-[#1]):[#6](-[#1]):[#6]-[#16]-[#6](-[#1])-[#1]),$([#6]:[#6]:[#6]:[#6]:[#6]:[#6]:[#6]:[#6]:[#6]:[#6]-[#8]-[#6;H2]),$([#6]:1:[#6](-[#6;H2]):[#7](-[#6;H2]):[#6](-[#6;H2]):[#6]:1)])=C1SC(=O)[N]C1=O",PAINS,6,0
411
+ 410,4,thio_carbonate_A(15),"[#7,#8]c2ccc1oc(=[#8,#16])sc1c2",PAINS,6,0
412
+ 411,4,anil_di_alk_furan_A(15),[#7](-[#6](-[#1])-[#1])(-[#6](-[#1])-[#1])-c:1:c(:c(:c(:o:1)-[#6]=[#7]-[#7](-[#1])-[#6]=[!#6&!#1])-[#1])-[#1],PAINS,6,0
413
+ 412,4,ene_five_het_F(15),O=[#6]2[#6](=!@[#6]c1ccccc1)Sc3ccccc23,PAINS,6,0
414
+ 413,4,anil_di_alk_F(14),"c:1:c:c(:c:c:c:1-[#6;X4]-c:2:c:c:c(:c:c:2)-[#7](-[$([#1]),$([#6;X4])])-[$([#1]),$([#6;X4])])-[#7](-[$([#1]),$([#6;X4])])-[$([#1]),$([#6;X4])]",PAINS,6,0
415
+ 414,4,hzone_anil(14),c:1(:c(:c(:c(:c(:c:1-[#1])-[#1])-[#7](-[#1])-[#1])-[#1])-[#1])-[#6]=[#7]-[#7]-[#1],PAINS,6,0
416
+ 415,4,het_5_pyrazole_OH(14),"c1(nn(c(c1-[$([#1]),$([#6]-[#1])])-[#8]-[#1])-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#1])-[#1])-[#1])-[#6;X4]",PAINS,6,0
417
+ 416,4,het_thio_666_A(13),"c:2(:c:1-[#16]-c:3:c(-[#7](-c:1:c(:c(:c:2-[#1])-[#1])-[#1])-[$([#1]),$([#6](-[#1])(-[#1])-[#1]),$([#6](-[#1])(-[#1])-[#6]-[#1])]):c(:c(~[$([#1]),$([#6]:[#6])]):c(:c:3-[#1])-[$([#1]),$([#7](-[#1])-[#1]),$([#8]-[#6;X4])])~[$([#1]),$([#7](-[#1])-[#6;X4]),$([#6]:[#6])])-[#1]",PAINS,6,0
418
+ 417,4,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],PAINS,6,0
419
+ 418,4,ene_rhod_C(13),"[#16]-1-[#6](=[#7]-[#6]:[#6])-[#7](-[$([#1]),$([#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#8]),$([#6]:[#6])])-[#6](=[#8])-[#6]-1=[#6](-[#1])-[$([#6]:[#6]:[#6]-[#17]),$([#6]:[!#6&!#1])]",PAINS,6,0
420
+ 419,4,dhp_amino_CN_A(13),[#7](-[#1])(-[#1])-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](=[#6](-[#6]=[#6])-[#8]-1)-[#6](-[#1])-[#1],PAINS,6,0
421
+ 420,4,cyano_imine_C(12),[#8]=[#16](=[#8])-[#6](-[#6]#[#7])=[#7]-[#7]-[#1],PAINS,6,0
422
+ 421,4,thio_urea_A(12),c:1:c:c:c:c:c:1-[#7](-[#1])-[#6](=[#16])-[#7](-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:2:c:c:c:c:c:2,PAINS,6,0
423
+ 422,4,thiophene_amino_B(12),"c:1:c(:c:c:c:c:1)-[#7](-[#1])-c:2:c(:c(:c(:s:2)-[$([#6]=[#8]),$([#6]#[#7]),$([#6](-[#8]-[#1])=[#6])])-[#7])-[$([#6]#[#7]),$([#6](:[#7]):[#7])]",PAINS,6,0
424
+ 423,4,keto_keto_beta_B(12),[#6;X4]-1-[#6](=[#8])-[#7]-[#7]-[#6]-1=[#8],PAINS,6,0
425
+ 424,4,keto_phenone_A(11),c:1:c-3:c(:c:c:c:1)-[#6]:2:[#7]:[!#1]:[#6]:[#6]:[#6]:2-[#6]-3=[#8],PAINS,6,0
426
+ 425,4,cyano_pyridone_C(11),[#6]-1(-[#6](=[#6](-[#6]#[#7])-[#6](~[#8])~[#7]~[#6]-1~[#8])-[#6](-[#1])-[#1])=[#6](-[#1])-[#6]:[#6],PAINS,6,0
427
+ 426,4,thiaz_ene_C(11),"[#6]-1(=[#6](-!@[#6]=[#7])-[#16]-[#6](-[#7]-1)=[#8])-[$([F,Cl,Br,I]),$([#7+](:[#6]):[#6])]",PAINS,6,0
428
+ 427,4,hzone_thiophene_A(11),"c:1:2:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1]):[!#6&!#1]:[#6](:[#6]:2-[#6](-[#1])=[#7]-[#7](-[#1])-[$([#6]:1:[#7]:[#6]:[#6](-[#1]):[#16]:1),$([#6]:[#6](-[#1]):[#6]-[#1]),$([#6]:[#7]:[#6]:[#7]:[#6]:[#7]),$([#6]:[#7]:[#7]:[#7]:[#7])])-[$([#1]),$([#8]-[#1]),$([#6](-[#1])-[#1])]",PAINS,6,0
429
+ 428,4,ene_quin_methide(10),"[!#1]:[!#1]-[#6](-[$([#1]),$([#6]#[#7])])=[#6]-1-[#6]=:[#6]-[#6](=[$([#8]),$([#7;!R])])-[#6]=:[#6]-1",PAINS,6,0
430
+ 429,4,het_thio_676_A(10),"c:1:c:c-2:c(:c:c:1)-[#6]-[#6](-c:3:c(-[#16]-2):c(:c(-[#1]):c(:c:3-[#1])-[$([#1]),$([#8]),$([#16;X2]),$([#6;X4]),$([#7](-[$([#1]),$([#6;X4])])-[$([#1]),$([#6;X4])])])-[#1])-[#7](-[$([#1]),$([#6;X4])])-[$([#1]),$([#6;X4])]",PAINS,6,0
431
+ 430,4,ene_five_het_G(10),"[#6]-1(=[#6])-[#6](-[#7,#16,#8][#6](-[!#1])=[#7]-1)=[#8]",PAINS,6,0
432
+ 431,4,acyl_het_A(9),[#7+](:[!#1]:[!#1]:[!#1])-[!#1]=[#8],PAINS,6,0
433
+ 432,4,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],PAINS,6,0
434
+ 433,4,dhp_keto_A(9),"[#7]-1(-[$([#6;X4]),$([#1])])-[#6]=:[#6](-[#6](=[#8])-[#6]:[#6]:[#6])-[#6](-[#6])-[#6](=[#6]-1-[#6](-[#1])(-[#1])-[#1])-[$([#6]=[#8]),$([#6]#[#7])]",PAINS,6,0
435
+ 434,4,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,PAINS,6,0
436
+ 435,4,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],PAINS,6,0
437
+ 436,4,imine_imine_A(9),c:1:c:c-2:c(:c:c:1)-[#7]=[#6]-[#6]-2=[#7;!R],PAINS,6,0
438
+ 437,4,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,PAINS,6,0
439
+ 438,4,imine_one_fives_B(9),[#7;!R]=[#6]-2-[#6](=[#8])-c:1:c:c:c:c:c:1-[#16]-2,PAINS,6,0
440
+ 439,4,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",PAINS,6,0
441
+ 440,4,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],PAINS,6,0
442
+ 441,4,het_thio_66_one(8),[#6](=[#8])-[#6]-1=[#6]-[#7]-c:2:c(-[#16]-1):c:c:c:c:2,PAINS,6,0
443
+ 442,4,styrene_B(8),"c:1:c:c-2:c(:c:c:1)-[#6](-c:3:c(-[$([#16;X2]),$([#6;X4])]-2):c:c:c(:c:3)-[$([#1]),$([#17]),$([#6;X4])])=[#6]-[#6]",PAINS,6,0
444
+ 443,4,het_thio_5_A(8),[#6](-[#1])(-[#1])-[#16;X2]-c:1:n:c(:c(:n:1-!@[#6](-[#1])-[#1])-c:2:c:c:c:c:c:2)-[#1],PAINS,6,0
445
+ 444,4,anil_di_alk_ene_A(8),[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-[#6]-2=[#6](-[#1])-c:1:c(:c:c:c:c:1)-[#16;X2]-c:3:c-2:c:c:c:c:3,PAINS,6,0
446
+ 445,4,ene_rhod_D(8),"[#16]-1-[#6](=!@[#7]-[$([#1]),$([#7](-[#1])-[#6]:[#6])])-[#7](-[$([#1]),$([#6]:[#7]:[#6]:[#6]:[#16])])-[#6](=[#8])-[#6]-1=[#6](-[#1])-[#6]:[#6]-[$([#17]),$([#8]-[#6]-[#1])]",PAINS,6,0
447
+ 446,4,ene_rhod_E(8),[#16]-1-[#6](=[#8])-[#7]-[#6](=[#16])-[#6]-1=[#6](-[#1])-[#6]:[#6],PAINS,6,0
448
+ 447,4,anil_OH_alk_A(8),c:1:c(:c:c:c:c:1)-[#6](-[#1])(-[#1])-[#7](-[#1])-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#8]-[#1])-[#1])-[#1],PAINS,6,0
449
+ 448,4,pyrrole_C(8),n1(-[#6;X4])c(c(-[#1])c(c1-[#6]:[#6])-[#1])-[#6](-[#1])-[#1],PAINS,6,0
450
+ 449,4,thio_urea_D(8),c:1(:c:c:c:c:c:1)-[#7](-[#1])-[#6](=[#16])-[#7]-[#7](-[#1])-c:2:c:c:c:c:c:2,PAINS,6,0
451
+ 450,4,thiaz_ene_D(8),[#7](-c:1:c:c:c:c:c:1)-c2[n+]c(cs2)-c:3:c:c:c:c:c:3,PAINS,6,0
452
+ 451,4,ene_rhod_F(8),n:1:c:c:c(:c:1-[#6](-[#1])-[#1])-[#6](-[#1])=[#6]-2-[#6](=[#8])-[#7]-[#6](=[!#6&!#1])-[#7]-2,PAINS,6,0
453
+ 452,4,thiaz_ene_E(8),"[#6]-1(=[#6](-[#6](-[#1])(-[#6])-[#6])-[#16]-[#6](-[#7]-1-[$([#1]),$([#6](-[#1])-[#1])])=[#8])-[#16]-[#6;R]",PAINS,6,0
454
+ 453,4,het_65_B(7),[!#1]:1:[!#1]-2:[!#1](:[!#1]:[!#1]:[!#1]:1)-[#7](-[#1])-[#7](-[#6]-2=[#8])-[#6],PAINS,6,0
455
+ 454,4,keto_keto_beta_C(7),c:1:c:c-2:c(:c:c:1)-[#6](=[#6](-[#6]-2=[#8])-[#6])-[#8]-[#1],PAINS,6,0
456
+ 455,4,het_66_A(7),c:2:c:c:1:n:n:c(:n:c:1:c:c:2)-[#6](-[#1])(-[#1])-[#6]=[#8],PAINS,6,0
457
+ 456,4,thio_urea_E(7),c:1:c:c:c:c:c:1-[#7](-[#1])-[#6](=[#16])-[#7](-[#1])-[#6](-[#1])(-[#1])-c:2:n:c:c:c:c:2,PAINS,6,0
458
+ 457,4,thiophene_amino_C(7),"[#6](-[#1])-[#6](-[#1])(-[#1])-c:1:c(:c(:c(:s:1)-[#7](-[#1])-[#6](=[#8])-[#6]-[#6]-[#6]=[#8])-[$([#6](=[#8])-[#8]),$([#6]#[#7])])-[#6](-[#1])-[#1]",PAINS,6,0
459
+ 458,4,hzone_phenone(7),"[#6](-c:1:c(:c(:c(:c:c:1-[#1])-[$([#6;X4]),$([#1])])-[#1])-[#1])(-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[$([#1]),$([#17])])-[#1])-[#1])=[$([#7]-[#8]-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1]),$([#7]-[#8]-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1]),$([#7]-[#7](-[#1])-[#6](=[#7]-[#1])-[#7](-[#1])-[#1]),$([#6](-[#1])-[#7])]",PAINS,6,0
460
+ 459,4,ene_rhod_G(7),[#8](-[#1])-[#6](=[#8])-c:1:c:c(:c:c:c:1)-[#6]:[!#1]:[#6]-[#6](-[#1])=[#6]-2-[#6](=[!#6&!#1])-[#7]-[#6](=[!#6&!#1])-[!#6&!#1]-2,PAINS,6,0
461
+ 460,4,ene_cyano_B(7),[#6]-1(=[#6]-[#6](-c:2:c:c(:c(:n:c-1:2)-[#7](-[#1])-[#1])-[#6]#[#7])=[#6])-[#6]#[#7],PAINS,6,0
462
+ 461,4,dhp_amino_CN_C(7),[#7](-[#1])(-[#1])-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](=[#6](-[#6]:[#6])-[#8]-1)-[#6]#[#7],PAINS,6,0
463
+ 462,4,het_5_A(7),[#7]-2(-c:1:c:c:c:c:c:1)-[#7]=[#6](-[#6]=[#8])-[#6;X4]-[#6]-2=[#8],PAINS,6,0
464
+ 463,4,ene_five_het_H(6),[#7]-1=[#6]-[#6](-[#6](-[#7]-1)=[#16])=[#6],PAINS,6,0
465
+ 464,4,thio_amide_A(6),c1(coc(c1-[#1])-[#6](=[#16])-[#7]-2-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[!#1]-[#6](-[#1])(-[#1])-[#6]-2(-[#1])-[#1])-[#1],PAINS,6,0
466
+ 465,4,ene_cyano_C(6),[#6]=[#6](-[#6]#[#7])-[#6](=[#7]-[#1])-[#7]-[#7],PAINS,6,0
467
+ 466,4,hzone_furan_A(6),"c:1(:c(:c(:c(:o:1)-[$([#1]),$([#6](-[#1])-[#1])])-[#1])-[#1])-[#6](-[$([#1]),$([#6](-[#1])-[#1])])=[#7]-[#7](-[#1])-c:2:n:c:c:s:2",PAINS,6,0
468
+ 467,4,anil_di_alk_H(6),c:1(:c(:c(:c(:c(:c:1-[#7](-[#1])-[#16](=[#8])(=[#8])-[#6]:2:[#6]:[!#1]:[#6]:[#6]:[#6]:2)-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#1])-[#1],PAINS,6,0
469
+ 468,4,het_65_C(6),"n2c1ccccn1c(c2-[$([#6](-[!#1])=[#6](-[#1])-[#6]:[#6]),$([#6]:[#8]:[#6])])-[#7]-[#6]:[#6]",PAINS,6,0
470
+ 469,4,thio_urea_F(6),[#6]-1-[#7](-[#1])-[#7](-[#1])-[#6](=[#16])-[#7]-[#7]-1-[#1],PAINS,6,0
471
+ 470,4,ene_five_het_I(6),c:1(:c:c:c:o:1)-[#6](-[#1])=!@[#6]-3-[#6](=[#8])-c:2:c:c:c:c:c:2-[!#6&!#1]-3,PAINS,6,0
472
+ 471,4,keto_keto_gamma(5),[#8]=[#6]-1-[#6;X4]-[#6]-[#6](=[#8])-c:2:c:c:c:c:c-1:2,PAINS,6,0
473
+ 472,4,quinone_B(5),c:1:c:c-2:c(:c:c:1)-[#6](-c3cccc4noc-2c34)=[#8],PAINS,6,0
474
+ 473,4,het_6_pyridone_OH(5),[#8](-[#1])-c:1:n:c(:c:c:c:1)-[#8]-[#1],PAINS,6,0
475
+ 474,4,hzone_naphth_A(5),"c:1:2:c(:c(:c(:c(:c:1:c(:c(:c(:c:2-[#1])-[#1])-[#6]=[#7]-[#7](-[#1])-[$([#6]:[#6]),$([#6]=[#16])])-[#1])-[#1])-[#1])-[#1])-[#1]",PAINS,6,0
476
+ 475,4,thio_ester_A(5),[#6]-1=[#6](-[#16]-[#6](-[#6]=[#6]-1)=[#16])-[#7],PAINS,6,0
477
+ 476,4,ene_misc_A(5),[#6]-1=[#6]-[#6](-[#8]-[#6]-1-[#8])(-[#8])-[#6],PAINS,6,0
478
+ 477,4,cyano_pyridone_D(5),[#8]=[#6]-1-[#6](=[#6]-[#6](=[#7]-[#7]-1)-[#6]=[#8])-[#6]#[#7],PAINS,6,0
479
+ 478,4,het_65_Db(5),C3=CN1C(=NC(=C1-[#7]-[#6])-c:2:c:c:c:c:n:2)C=C3,PAINS,6,0
480
+ 479,4,het_666_A(5),[#7]N-2-c:1:c:c:c:c:c:1-[#6](=[#7])-c:3:c-2:c:c:c:c:3,PAINS,6,0
481
+ 480,4,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,PAINS,6,0
482
+ 481,4,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],PAINS,6,0
483
+ 482,4,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],PAINS,6,0
484
+ 483,4,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,PAINS,6,0
485
+ 484,4,keto_keto_beta_D(5),[#8]=[#6]-[#6]=[#6](-[#1])-[#8]-[#1],PAINS,6,0
486
+ 485,4,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],PAINS,6,0
487
+ 486,4,imine_ene_A(5),[#6]:[#6]-[#6](-[#1])=[#6](-[#1])-[#6](-[#1])=[#7]-[#7](-[#6;X4])-[#6;X4],PAINS,6,0
488
+ 487,4,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],PAINS,6,0
489
+ 488,4,pyrrole_D(5),n1(-[#6])c(c(-[#1])c(c1-[#6](-[#1])(-[#1])-[#7](-[#1])-[#6](=[#16])-[#7]-[#1])-[#1])-[#1],PAINS,6,0
490
+ 489,4,pyrrole_E(5),n2(-[#6]:1:[!#1]:[!#6&!#1]:[!#1]:[#6]:1-[#1])c(c(-[#1])c(c2-[#6;X4])-[#1])-[#6;X4],PAINS,6,0
491
+ 490,4,thio_urea_G(5),c:1(:c:c:c:c:c:1)-[#7](-[#1])-[#6](=[#16])-[#7]-[#7](-[#1])-[#6]([#7;R])[#7;R],PAINS,6,0
492
+ 491,4,anisol_A(5),"c:1(:c(:c(:c(:c(:c:1-[$([#1]),$([#6](-[#1])-[#1])])-[#1])-[#8]-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[$([#7](-[#1])-[#6](=[#8])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1]),$([#6](-[#1])(-[#6](-[#1])-[#1])-[#7](-[#1])-[#6](=[#16])-[#7]-[#1])])-[#1])-[#8]-[#6](-[#1])-[#1]",PAINS,6,0
493
+ 492,4,pyrrole_F(5),n2(-[#6]:1:[#6](-[#6]#[#7]):[#6]:[#6]:[!#6&!#1]:1)c(c(-[#1])c(c2)-[#1])-[#1],PAINS,6,0
494
+ 493,4,dhp_amino_CN_D(5),[#7](-[#1])(-[#1])-[#6]-2=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-c:1:c(:c:c:s:1)-[#8]-2,PAINS,6,0
495
+ 494,4,thiazole_amine_A(4),[#7](-[#1])-c:1:n:c(:c:s:1)-c:2:c:n:c(-[#7](-[#1])-[#1]):s:2,PAINS,6,0
496
+ 495,4,het_6_imidate_A(4),[#7]=[#6]-1-[#7](-[#1])-[#6](=[#6](-[#7]-[#1])-[#7]=[#7]-1)-[#7]-[#1],PAINS,6,0
497
+ 496,4,anil_OC_no_alk_B(4),c:1:c(:c:2:c(:c:c:1):c:c:c:c:2)-[#8]-c:3:c(:c(:c(:c(:c:3-[#1])-[#1])-[#7]-[#1])-[#1])-[#1],PAINS,6,0
498
+ 497,4,styrene_C(4),c:1:c:c-2:c(:c:c:1)-[#6]-[#16]-c3c(-[#6]-2=[#6])ccs3,PAINS,6,0
499
+ 498,4,azulene(4),c:2:c:c:c:1:c(:c:c:c:1):c:c:2,PAINS,6,0
500
+ 499,4,furan_acid_A(4),c:1(:c(:c(:c(:o:1)-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#8]-[#6]:[#6])-[#1])-[#6](=[#8])-[#8]-[#1],PAINS,6,0
501
+ 500,4,cyano_pyridone_E(4),[!#1]:[#6]-[#6]-1=[#6](-[#1])-[#6](=[#6](-[#6]#[#7])-[#6](=[#8])-[#7]-1-[#1])-[#6]:[#8],PAINS,6,0
502
+ 501,4,anil_alk_thio(4),[#6]-1-3=[#6](-[#6](-[#7]-c:2:c:c:c:c:c-1:2)(-[#6])-[#6])-[#16]-[#16]-[#6]-3=[!#1],PAINS,6,0
503
+ 502,4,anil_di_alk_I(4),c:1(:c(:c(:c(:c(:c:1-[#7](-[#1])-[#6](=[#8])-c:2:c:c:c:c:c:2)-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#1])-[#1],PAINS,6,0
504
+ 503,4,het_thio_6_furan(4),[#6](-[#1])(-[#1])-[#16;X2]-c:1:n:n:c(:c(:n:1)-c:2:c(:c(:c(:o:2)-[#1])-[#1])-[#1])-c:3:c(:c(:c(:o:3)-[#1])-[#1])-[#1],PAINS,6,0
505
+ 504,4,anil_di_alk_ene_B(4),[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-[#6]-2=[#6]-c:1:c(:c:c:c:c:1)-[#6]-2(-[#1])-[#1],PAINS,6,0
506
+ 505,4,imine_one_B(4),"[#7](-[#1])(-c:1:c:c:c:c:c:1)-[#7]=[#6](-[#6](=[#8])-[#6](-[#1])-[#1])-[#7](-[#1])-[$([#7]-[#1]),$([#6]:[#6])]",PAINS,6,0
507
+ 506,4,anil_OC_alk_A(4),c:1:2:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1]):o:c:3:c(-[#1]):c(:c(-[#8]-[#6](-[#1])-[#1]):c(:c:2:3)-[#1])-[#7](-[#1])-[#6](-[#1])-[#1],PAINS,6,0
508
+ 507,4,ene_five_het_J(4),[#16]=[#6]-1-[#7](-[#1])-[#6]=[#6]-[#6]-2=[#6]-1-[#6](=[#8])-[#8]-[#6]-2=[#6]-[#1],PAINS,6,0
509
+ 508,4,pyrrole_G(4),"n2(-c:1:c(:c:c(:c(:c:1)-[#1])-[$([#7](-[#1])-[#1]),$([#6]:[#7])])-[#1])c(c(-[#1])c(c2-[#1])-[#1])-[#1]",PAINS,6,0
510
+ 509,4,ene_five_het_K(4),n1(-[#6])c(c(-[#1])c(c1-[#6](-[#1])=[#6]-2-[#6](=[#8])-[!#6&!#1]-[#6]=:[!#1]-2)-[#1])-[#1],PAINS,6,0
511
+ 510,4,cyano_ene_amine_B(4),[#6]=[#6]-[#6](-[#6]#[#7])(-[#6]#[#7])-[#6](-[#6]#[#7])=[#6]-[#7](-[#1])-[#1],PAINS,6,0
512
+ 511,4,thio_ester_B(4),"[#6]:[#6]-[#6](=[#16;X1])-[#16;X2]-[#6](-[#1])-[$([#6](-[#1])-[#1]),$([#6]:[#6])]",PAINS,6,0
513
+ 512,4,ene_five_het_L(4),[#8]=[#6]-3-[#6](=!@[#6](-[#1])-c:1:c:n:c:c:1)-c:2:c:c:c:c:c:2-[#7]-3,PAINS,6,0
514
+ 513,4,hzone_thiophene_B(4),"c:1(:c(:c(:c(:s:1)-[#1])-[#1])-[$([#1]),$([#6](-[#1])-[#1])])-[#6](-[#1])=[#7]-[#7](-[#1])-c:2:c:c:c:c:c:2",PAINS,6,0
515
+ 514,4,dhp_amino_CN_E(4),[#6](-[#1])(-[#1])-[#16;X2]-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](-[#6]#[#7])-[#6](=[#8])-[#7]-1,PAINS,6,0
516
+ 515,4,het_5_B(4),[#7]-2(-c:1:c:c:c:c:c:1)-[#7]=[#6](-[#7](-[#1])-[#6]=[#8])-[#6](-[#1])(-[#1])-[#6]-2=[#8],PAINS,6,0
517
+ 516,4,imine_imine_B(3),[#6]:[#6]-[#6](-[#1])=[#6](-[#1])-[#6](-[#1])=[#7]-[#7]=[#6],PAINS,6,0
518
+ 517,4,thiazole_amine_B(3),c:1(:c:c:c(:c:c:1)-[#6](-[#1])-[#1])-c:2:c(:s:c(:n:2)-[#7](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#1],PAINS,6,0
519
+ 518,4,imine_ene_one_A(3),[#6]-2(-[#6]=[#7]-c:1:c:c:c:c:c:1-[#7]-2)=[#6](-[#1])-[#6]=[#8],PAINS,6,0
520
+ 519,4,diazox_A(3),[#8](-c:1:c:c:c:c:c:1)-c:3:c:c:2:n:o:n:c:2:c:c:3,PAINS,6,0
521
+ 520,4,ene_one_A(3),[!#1]:1:[!#1]:[!#1]:[!#1](:[!#1]:[!#1]:1)-[#6](-[#1])=[#6](-[#1])-[#6](-[#7]-c:2:c:c:c:3:c(:c:2):c:c:c(:n:3)-[#7](-[#6])-[#6])=[#8],PAINS,6,0
522
+ 521,4,anil_OC_no_alk_C(3),[#7](-[#1])(-[#1])-c:1:c(:c:c:c:n:1)-[#8]-[#6](-[#1])(-[#1])-[#6]:[#6],PAINS,6,0
523
+ 522,4,thiazol_SC_A(3),[#6]-[#16;X2]-c:1:n:c(:c:s:1)-[#1],PAINS,6,0
524
+ 523,4,het_666_B(3),c:1:c-3:c(:c:c:c:1)-[#7](-c:2:c:c:c:c:c:2-[#8]-3)-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1],PAINS,6,0
525
+ 524,4,furan_A(3),c:1(:c(:c(:c(:o:1)-[#6](-[#1])-[#1])-[#1])-[#1])-[#6](-[#1])(-[#8]-[#1])-[#6]#[#6]-[#6;X4],PAINS,6,0
526
+ 525,4,colchicine_A(3),[#6]-1(-[#6](=[#6]-[#6]=[#6]-[#6]=[#6]-1)-[#7]-[#1])=[#7]-[#6],PAINS,6,0
527
+ 526,4,thiophene_C(3),"[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])=[#6]-[#6](=[#8])-c:1:c(-[#16;X2]):s:c(:c:1)-[$([#6]#[#7]),$([#6]=[#8])]",PAINS,6,0
528
+ 527,4,anil_OC_alk_B(3),"c:1:3:c(:c:c:c:c:1)-[#7]-2-[#6](=[#8])-[#6](=[#6](-[F,Cl,Br,I])-[#6]-2=[#8])-[#7](-[#1])-[#6]:[#6]:[#6]:[#6](-[#8]-[#6](-[#1])-[#1]):[#6]:[#6]:3",PAINS,6,0
529
+ 528,4,het_thio_66_A(3),c:1-2:c(:c:c:c:c:1)-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7]=[#6]-2-[#16;X2]-[#6](-[#1])(-[#1])-[#6](=[#8])-c:3:c:c:c:c:c:3,PAINS,6,0
530
+ 529,4,rhod_sat_B(3),[#7]-2(-c:1:c:c:c:c:c:1-[#6](-[#1])-[#1])-[#6](=[#16])-[#7](-[#6](-[#1])(-[#1])-[!#1]:[!#1]:[!#1]:[!#1]:[!#1])-[#6](-[#1])(-[#1])-[#6]-2=[#8],PAINS,6,0
531
+ 530,4,ene_rhod_I(3),[#7]-2(-[#6](-[#1])-[#1])-[#6](=[#16])-[#7](-[#1])-[#6](=[#6](-[#1])-c:1:c:c:c:c(:c:1)-[Br])-[#6]-2=[#8],PAINS,6,0
532
+ 531,4,keto_thiophene(3),c:1(:c(:c:2:c(:s:1):c:c:c:c:2)-[#6](-[#1])-[#1])-[#6](=[#8])-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1],PAINS,6,0
533
+ 532,4,imine_imine_C(3),[#7](-[#6](-[#1])-[#1])(-[#6](-[#1])-[#1])-[#6](-[#1])=[#7]-[#6](-[#6](-[#1])-[#1])=[#7]-[#7](-[#6](-[#1])-[#1])-[#6]:[#6],PAINS,6,0
534
+ 533,4,het_65_pyridone_A(3),"[#6]:2(:[#6](-[#6](-[#1])-[#1]):[#6]-1:[#6](-[#7]=[#6](-[#7](-[#6]-1=[!#6&!#1;X1])-[#6](-[#1])-[$([#6](=[#8])-[#8]),$([#6]:[#6])])-[$([#1]),$([#16]-[#6](-[#1])-[#1])]):[!#6&!#1;X2]:2)-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1]",PAINS,6,0
535
+ 534,4,thiazole_amine_C(3),"c:1(:n:c(:c(-[#1]):s:1)-[!#1]:[!#1]:[!#1](-[$([#8]-[#6](-[#1])-[#1]),$([#6](-[#1])-[#1])]):[!#1]:[!#1])-[#7](-[#1])-[#6](-[#1])(-[#1])-c:2:c(-[#1]):c(:c(-[#1]):o:2)-[#1]",PAINS,6,0
536
+ 535,4,het_thio_pyr_A(3),n:1:c(:c(:c(:c(:c:1-[#16]-[#6]-[#1])-[#6]#[#7])-c:2:c:c:c(:c:c:2)-[#8]-[#6](-[#1])-[#1])-[#1])-[#6]:[#6],PAINS,6,0
537
+ 536,4,melamine_A(3),"c:1:4:c(:n:c(:n:c:1-[#7](-[#1])-[#6](-[#1])(-[#1])-c:2:c(:c(:c(:o:2)-[#1])-[#1])-[#1])-[#7](-[#1])-c:3:c:c(:c(:c:c:3-[$([#1]),$([#6](-[#1])-[#1]),$([#16;X2]),$([#8]-[#6]-[#1]),$([#7;X3])])-[$([#1]),$([#6](-[#1])-[#1]),$([#16;X2]),$([#8]-[#6]-[#1]),$([#7;X3])])-[$([#1]),$([#6](-[#1])-[#1]),$([#16;X2]),$([#8]-[#6]-[#1]),$([#7;X3])]):c:c:c:c:4",PAINS,6,0
538
+ 537,4,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],PAINS,6,0
539
+ 538,4,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],PAINS,6,0
540
+ 539,4,thiophene_amino_D(3),[#6]=[#6]-[#6](=[#8])-[#7]-c:1:c(:c(:c(:s:1)-[#6](=[#8])-[#8])-[#6]-[#1])-[#6]#[#7],PAINS,6,0
541
+ 540,4,anil_OC_alk_C(3),"[$([#1]),$([#6](-[#1])-[#1])]-[#8]-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#6](-[#1])(-[#1])-c:2:n:c:c:n:2",PAINS,6,0
542
+ 541,4,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,PAINS,6,0
543
+ 542,4,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],PAINS,6,0
544
+ 543,4,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])]",PAINS,6,0
545
+ 544,4,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],PAINS,6,0
546
+ 545,4,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],PAINS,6,0
547
+ 546,4,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],PAINS,6,0
548
+ 547,4,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]",PAINS,6,0
549
+ 548,4,imine_phenol_A(3),[#6]=[#7;!R]-c:1:c:c:c:c:c:1-[#8]-[#1],PAINS,6,0
550
+ 549,4,thio_carbonate_B(3),[#8]=[#6]-2-[#16]-c:1:c(:c(:c:c:c:1)-[#8]-[#6](-[#1])-[#1])-[#8]-2,PAINS,6,0
551
+ 550,4,het_thio_N_5A(3),[#7]=[#6]-1-[#7]=[#6]-[#7]-[#16]-1,PAINS,6,0
552
+ 551,4,het_thio_N_65A(3),[#7]-2-[#16]-[#6]-1=[#6](-[#6]:[#6]-[#7]-[#6]-1)-[#6]-2=[#16],PAINS,6,0
553
+ 552,4,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],PAINS,6,0
554
+ 553,4,pyrrole_H(3),n1-2cccc1-[#6]=[#7](-[#6])-[#6]-[#6]-2,PAINS,6,0
555
+ 554,4,ene_cyano_D(3),[#6](-[#6]#[#7])(-[#6]#[#7])=[#6](-[#16])-[#16],PAINS,6,0
556
+ 555,4,cyano_cyano_B(3),[#6]-1(-[#6]#[#7])(-[#6]#[#7])-[#6](-[#1])(-[#6](=[#8])-[#6])-[#6]-1-[#1],PAINS,6,0
557
+ 556,4,ene_five_het_M(3),"[#6]-1=:[#6]-[#6](-[#6](-[$([#8]),$([#16])]-1)=[#6]-[#6]=[#8])=[#8]",PAINS,6,0
558
+ 557,4,cyano_ene_amine_C(3),[#6]:[#6]-[#6](=[#8])-[#7](-[#1])-[#6](=[#8])-[#6](-[#6]#[#7])=[#6](-[#1])-[#7](-[#1])-[#6]:[#6],PAINS,6,0
559
+ 558,4,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,PAINS,6,0
560
+ 559,4,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],PAINS,6,0
561
+ 560,4,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],PAINS,6,0
562
+ 561,4,diazox_B(3),[Cl]-c:2:c:c:1:n:o:n:c:1:c:c:2,PAINS,6,0
563
+ 562,4,thio_aldehyd_A(3),[#6]-[#6](=[#16])-[#1],PAINS,6,0
564
+ 563,4,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,PAINS,6,0
565
+ 564,4,imidazole_B(2),[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#16]-[#6](-[#1])(-[#1])-c1cn(cn1)-[#1],PAINS,6,0
566
+ 565,4,thiazole_amine_E(2),[#8]=[#6]-[#7](-[#1])-c:1:c(-[#6]:[#6]):n:c(-[#6](-[#1])(-[#1])-[#6]#[#7]):s:1,PAINS,6,0
567
+ 566,4,thiazole_amine_F(2),[#6](-[#1])-[#7](-[#1])-c:1:n:c(:c:s:1)-c2cnc3n2ccs3,PAINS,6,0
568
+ 567,4,thio_ester_C(2),[#7]-1-[#6](=[#8])-[#6](=[#6](-[#6])-[#16]-[#6]-1=[#16])-[#1],PAINS,6,0
569
+ 568,4,ene_one_B(2),[#6](-[#16])(-[#7])=[#6](-[#1])-[#6]=[#6](-[#1])-[#6]=[#8],PAINS,6,0
570
+ 569,4,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,PAINS,6,0
571
+ 570,4,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]",PAINS,6,0
572
+ 571,4,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],PAINS,6,0
573
+ 572,4,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],PAINS,6,0
574
+ 573,4,sulfonamide_D(2),c:1:c:c(:c:c:c:1-[#7](-[#1])-[#16](=[#8])=[#8])-[#7](-[#1])-[#16](=[#8])=[#8],PAINS,6,0
575
+ 574,4,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],PAINS,6,0
576
+ 575,4,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],PAINS,6,0
577
+ 576,4,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],PAINS,6,0
578
+ 577,4,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],PAINS,6,0
579
+ 578,4,thio_carbam_ene(2),[#6]-1=[#6]-[#7]-[#6](-[#16]-[#6;X4]-1)=[#16],PAINS,6,0
580
+ 579,4,thio_amide_D(2),[#6](-[#7](-[#6]-[#1])-[#6]-[#1]):[#6]-[#7](-[#1])-[#6](=[#16])-[#6]-[#1],PAINS,6,0
581
+ 580,4,het_65_Da(2),n2nc(c1cccc1c2-[#6])-[#6],PAINS,6,0
582
+ 581,4,thiophene_D(2),s:1:c(:c(-[#1]):c(:c:1-[#6](=[#8])-[#7](-[#1])-[#7]-[#1])-[#8]-[#6](-[#1])-[#1])-[#1],PAINS,6,0
583
+ 582,4,het_thio_6_ene(2),[#6]-1:[#6]-[#7]=[#6]-[#6](=[#6]-[#7]-[#6])-[#16]-1,PAINS,6,0
584
+ 583,4,cyano_keto_A(2),[#6](-[#1])(-[#1])-[#6](-[#1])(-[#6]#[#7])-[#6](=[#8])-[#6],PAINS,6,0
585
+ 584,4,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])]",PAINS,6,0
586
+ 585,4,naphth_amino_C(2),c:2:c:1:c:c:c:c-3:c:1:c(:c:c:2)-[#7](-[#7]=[#6]-3)-[#1],PAINS,6,0
587
+ 586,4,naphth_amino_D(2),c:2:c:1:c:c:c:c-3:c:1:c(:c:c:2)-[#7]-[#7]=[#7]-3,PAINS,6,0
588
+ 587,4,thiazole_amine_G(2),c1csc(n1)-[#7]-[#7]-[#16](=[#8])=[#8],PAINS,6,0
589
+ 588,4,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],PAINS,6,0
590
+ 589,4,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,PAINS,6,0
591
+ 590,4,anthranil_acid_D(2),c:12:c(:c:c:c:n:1)c(c(-[#6](=[#8])~[#8;X1])s2)-[#7](-[#1])-[#1],PAINS,6,0
592
+ 591,4,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],PAINS,6,0
593
+ 592,4,thiophene_amino_E(2),c1csc(c1-[#7](-[#1])-[#1])-[#6](-[#1])=[#6](-[#1])-c2cccs2,PAINS,6,0
594
+ 593,4,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,PAINS,6,0
595
+ 594,4,sulfonamide_E(2),[#6]:[#6]-[#7](-[#1])-[#16](=[#8])(=[#8])-[#7](-[#1])-[#6]:[#6],PAINS,6,0
596
+ 595,4,anil_di_alk_K(2),c:1:c:c(:c:c:c:1-[#7](-[#1])-[#1])-[#7](-[#6;X3])-[#6;X3],PAINS,6,0
597
+ 596,4,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])]",PAINS,6,0
598
+ 597,4,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],PAINS,6,0
599
+ 598,4,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,PAINS,6,0
600
+ 599,4,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,PAINS,6,0
601
+ 600,4,thio_imine_ium(2),[#6;X4]-[#7+](-[#6;X4]-[#8]-[#1])=[#6]-[#16]-[#6]-[#1],PAINS,6,0
602
+ 601,4,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,PAINS,6,0
603
+ 602,4,hzone_furan_B(2),"c:1(:c(:c(:c(:o:1)-[$([#1]),$([#6](-[#1])-[#1])])-[#1])-[#1])-[#6](-[$([#1]),$([#6](-[#1])-[#1])])=[#7]-[#7](-[#1])-c:2:c:c:n:c:c:2",PAINS,6,0
604
+ 603,4,thiophene_E(2),"c:1(:c(:c(:c(:s:1)-[$([#1]),$([#6](-[#1])-[#1])])-[#1])-[#1])-[#6](-[$([#1]),$([#6](-[#1])-[#1])])-[#6](=[#8])-[#7](-[#1])-c:2:n:c:c:s:2",PAINS,6,0
605
+ 604,4,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],PAINS,6,0
606
+ 605,4,het_thio_5_B(2),[#6]-1(-[#6]=[#8])(-[#6]:[#6])-[#16;X2]-[#6]=[#7]-[#7]-1-[#1],PAINS,6,0
607
+ 606,4,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,PAINS,6,0
608
+ 607,4,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])]",PAINS,6,0
609
+ 608,4,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],PAINS,6,0
610
+ 609,4,thio_urea_J(2),c:1(:c(:o:c:c:1)-[#6]-[#1])-[#6]=[#7]-[#7](-[#1])-[#6](=[#16])-[#7]-[#1],PAINS,6,0
611
+ 610,4,het_thio_65_B(2),[#7](-[#1])-c1nc(nc2nnc(n12)-[#16]-[#6])-[#7](-[#1])-[#6],PAINS,6,0
612
+ 611,4,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],PAINS,6,0
613
+ 612,4,thio_urea_K(2),[#6]-2(=[#16])-[#7]-1-[#6]:[#6]-[#7]=[#7]-[#6]-1=[#7]-[#7]-2-[#1],PAINS,6,0
614
+ 613,4,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],PAINS,6,0
615
+ 614,4,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],PAINS,6,0
616
+ 615,4,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,PAINS,6,0
617
+ 616,4,thio_keto_het(2),[#16]=[#6]-c:1:c:c:c:2:c:c:c:c:n:1:2,PAINS,6,0
618
+ 617,4,het_thio_N_5B(2),[#6]~1~[#6](~[#7]~[#7]~[#6](~[#6](-[#1])-[#1])~[#6](-[#1])-[#1])~[#7]~[#16]~[#6]~1,PAINS,6,0
619
+ 618,4,quinone_D(2),[#6]-1(-[#6]=:[#6]-[#6]=:[#6]-[#6]-1=[!#6&!#1])=[!#6&!#1],PAINS,6,0
620
+ 619,4,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],PAINS,6,0
621
+ 620,4,ene_six_het_C(2),[#8]=[#6]-1-[#6]:[#6]-[#6](-[#1])(-[#1])-[#7]-[#6]-1=[#6]-[#1],PAINS,6,0
622
+ 621,4,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],PAINS,6,0
623
+ 622,4,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],PAINS,6,0
624
+ 623,4,hydroquin_A(2),c:1(:c:c(:c(:c:c:1)-[#8]-[#1])-[#6](=!@[#6]-[#7])-[#6]=[#8])-[#8]-[#1],PAINS,6,0
625
+ 624,4,anthranil_acid_F(2),c:1(:c:c(:c(:c:c:1)-[#7](-[#1])-[#6](=[#8])-[#6]:[#6])-[#6](=[#8])-[#8]-[#1])-[#8]-[#1],PAINS,6,0
626
+ 625,4,pyrrole_I(2),n2(-[#6](-[#1])-[#1])c-1c(-[#6]:[#6]-[#6]-1=[#8])cc2-[#6](-[#1])-[#1],PAINS,6,0
627
+ 626,4,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],PAINS,6,0
628
+ 627,4,imine_one_fives_C(2),[#6]:[#6]-[#7;!R]=[#6]-2-[#6](=[!#6&!#1])-c:1:c:c:c:c:c:1-[#7]-2,PAINS,6,0
629
+ 628,4,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,PAINS,6,0
630
+ 629,4,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,PAINS,6,0
631
+ 630,4,het_pyridiniums_B(2),[#6]:1:2:[!#1]:[#7+](:[!#1]:[#6](:[!#1]:1:[#6]:[#6]:[#6]:[#6]:2)-[*])~[#6]:[#6],PAINS,6,0
632
+ 631,4,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],PAINS,6,0
633
+ 632,4,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],PAINS,6,0
634
+ 633,4,thiazole_amine_I(1),[#6](-[#1])(-[#1])-[#7](-[#1])-[#6]=[#7]-[#7](-[#1])-c1nc(c(-[#1])s1)-[#6]:[#6],PAINS,6,0
635
+ 634,4,het_thio_N_5C(1),[#6]:[#6]-[#7](-[#1])-[#6](=[#8])-c1c(snn1)-[#7](-[#1])-[#6]:[#6],PAINS,6,0
636
+ 635,4,sulfonamide_F(1),[#8]=[#16](=[#8])(-[#6]:[#6])-[#7](-[#1])-c1nc(cs1)-[#6]:[#6],PAINS,6,0
637
+ 636,4,thiazole_amine_J(1),[#8]=[#16](=[#8])(-[#6]:[#6])-[#7](-[#1])-[#7](-[#1])-c1nc(cs1)-[#6]:[#6],PAINS,6,0
638
+ 637,4,het_65_F(1),s2c:1:n:c:n:c(:c:1c(c2-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#7]-[#7]=[#6]-c3ccco3,PAINS,6,0
639
+ 638,4,keto_keto_beta_E(1),[#6](=[#8])-[#6](-[#1])=[#6](-[#8]-[#1])-[#6](-[#8]-[#1])=[#6](-[#1])-[#6](=[#8])-[#6],PAINS,6,0
640
+ 639,4,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],PAINS,6,0
641
+ 640,4,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],PAINS,6,0
642
+ 641,4,thio_urea_L(1),[#6;X4]-[#16;X2]-[#6](=[#7]-[!#1]:[!#1]:[!#1]:[!#1])-[#7](-[#1])-[#7]=[#6],PAINS,6,0
643
+ 642,4,het_thio_urea_ene(1),[#6]-1(=[#7]-[#7](-[#6](-[#16]-1)=[#6](-[#1])-[#6]:[#6])-[#6]:[#6])-[#6]=[#8],PAINS,6,0
644
+ 643,4,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],PAINS,6,0
645
+ 644,4,tetrazole_hzide(1),[!#1]:1:[!#1]:[!#1]:[!#1](:[!#1]:[!#1]:1)-[#6](-[#1])=[#6](-[#1])-[#6](-[#7](-[#1])-[#7](-[#1])-c2nnnn2-[#6])=[#8],PAINS,6,0
646
+ 645,4,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],PAINS,6,0
647
+ 646,4,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],PAINS,6,0
648
+ 647,4,het_thio_665(1),c:1:c:c-2:c(:c:c:1)-[#16]-c3c(-[#7]-2)cc(s3)-[#6](-[#1])-[#1],PAINS,6,0
649
+ 648,4,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],PAINS,6,0
650
+ 649,4,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],PAINS,6,0
651
+ 650,4,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],PAINS,6,0
652
+ 651,4,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],PAINS,6,0
653
+ 652,4,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],PAINS,6,0
654
+ 653,4,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],PAINS,6,0
655
+ 654,4,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,PAINS,6,0
656
+ 655,4,tetrazole_A(1),[#6](-[#1])(-[#1])-c1nnnn1-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#8]-[#6](-[#1])(-[#1])-[#1])-[#1])-[#1],PAINS,6,0
657
+ 656,4,het_65_G(1),[#6]-2(=[#7]-c1c(c(nn1-[#6](-[#6]-2(-[#1])-[#1])=[#8])-[#7](-[#1])-[#1])-[#7](-[#1])-[#1])-[#6],PAINS,6,0
658
+ 657,4,misc_trityl_A(1),[#6](-[#6]:[#6])(-[#6]:[#6])(-[#6]:[#6])-[#16]-[#6]:[#6]-[#6](=[#8])-[#8]-[#1],PAINS,6,0
659
+ 658,4,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],PAINS,6,0
660
+ 659,4,het_6_hydropyridone(1),[#7]-1=[#6](-[#7](-[#6](-[#6](-[#6]-1(-[#1])-[#6]:[#6])(-[#1])-[#1])=[#8])-[#1])-[#7]-[#1],PAINS,6,0
661
+ 660,4,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],PAINS,6,0
662
+ 661,4,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],PAINS,6,0
663
+ 662,4,anil_NH_no_alk_A(1),n:1:c(:c(:c(:c(:c:1-[#1])-[#7](-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#6]:[#6],PAINS,6,0
664
+ 663,4,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],PAINS,6,0
665
+ 664,4,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],PAINS,6,0
666
+ 665,4,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],PAINS,6,0
667
+ 666,4,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],PAINS,6,0
668
+ 667,4,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],PAINS,6,0
669
+ 668,4,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],PAINS,6,0
670
+ 669,4,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],PAINS,6,0
671
+ 670,4,het_465_misc(1),c:1-2:c:c-3:c(:c:c:1-[#8]-[#6]-[#8]-2)-[#6]-[#6]-3,PAINS,6,0
672
+ 671,4,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],PAINS,6,0
673
+ 672,4,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],PAINS,6,0
674
+ 673,4,anthranil_acid_H(1),c:1:c(:c2:c(:c:c:1)c(c(n2-[#1])-[#6]:[#6])-[#6]:[#6])-[#6](=[#8])-[#8]-[#1],PAINS,6,0
675
+ 674,4,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]",PAINS,6,0
676
+ 675,4,thiazole_amine_K(1),n:1:c3:c(:c:c2:c:1nc(s2)-[#7])sc(n3)-[#7],PAINS,6,0
677
+ 676,4,het_thio_5_imine_A(1),[#7]=[#6]-1-[#16]-[#6](=[#7])-[#7]=[#6]-1,PAINS,6,0
678
+ 677,4,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],PAINS,6,0
679
+ 678,4,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],PAINS,6,0
680
+ 679,4,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],PAINS,6,0
681
+ 680,4,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],PAINS,6,0
682
+ 681,4,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],PAINS,6,0
683
+ 682,4,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],PAINS,6,0
684
+ 683,4,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,PAINS,6,0
685
+ 684,4,keto_phenone_B(1),c:1:c-3:c(:c:c:c:1)-[#6]-2=[#7]-[!#1]=[#6]-[#6]-[#6]-2-[#6]-3=[#8],PAINS,6,0
686
+ 685,4,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],PAINS,6,0
687
+ 686,4,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],PAINS,6,0
688
+ 687,4,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],PAINS,6,0
689
+ 688,4,pyrrole_J(1),c1(c-2c(c(n1-[#6](-[#8])=[#8])-[#6](-[#1])-[#1])-[#16]-[#6](-[#1])(-[#1])-[#16]-2)-[#6](-[#1])-[#1],PAINS,6,0
690
+ 689,4,pyrazole_amino_B(1),s1ccnc1-c2c(n(nc2-[#1])-[#1])-[#7](-[#1])-[#1],PAINS,6,0
691
+ 690,4,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],PAINS,6,0
692
+ 691,4,anthranil_acid_I(1),c:1:2(:c(:c(:c(:o:1)-[#6])-[#1])-[#1])-[#6](=[#8])-[#7](-[#1])-[#6]:[#6](-[#1]):[#6](-[#1]):[#6](-[#1]):[#6](-[#1]):[#6]:2-[#6](=[#8])-[#8]-[#1],PAINS,6,0
693
+ 692,4,thio_amide_F(1),[!#1]:[#6]-[#6](=[#16])-[#7](-[#1])-[#7](-[#1])-[#6]:[!#1],PAINS,6,0
694
+ 693,4,ene_one_C(1),[#6]-1(=[#8])-[#6](-[#6](-[#6]#[#7])=[#6](-[#1])-[#7])-[#6](-[#7])-[#6]=[#6]-1,PAINS,6,0
695
+ 694,4,het_65_H(1),c2(c-1n(-[#6](-[#6]=[#6]-[#7]-1)=[#8])nc2-c3cccn3)-[#6]#[#7],PAINS,6,0
696
+ 695,4,cyano_imine_D(1),[#8]=[#6]-1-[#6](=[#7]-[#7]-[#6]-[#6]-1)-[#6]#[#7],PAINS,6,0
697
+ 696,4,cyano_misc_A(1),c:2(:c:1:c:c:c:c:c:1:n:n:c:2)-[#6](-[#6]:[#6])-[#6]#[#7],PAINS,6,0
698
+ 697,4,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],PAINS,6,0
699
+ 698,4,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],PAINS,6,0
700
+ 699,4,keto_keto_beta_F(1),[#6](-[#1])(-[#1])-[#6](-[#8]-[#1])=[#6](-[#6](=[#8])-[#6](-[#1])-[#1])-[#6](-[#1])-[#6]#[#6],PAINS,6,0
701
+ 700,4,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,PAINS,6,0
702
+ 701,4,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],PAINS,6,0
703
+ 702,4,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],PAINS,6,0
704
+ 703,4,coumarin_C(1),[#6]-2(-[#6]=[#7]-c:1:c:c(:c:c:c:1-[#8]-2)-[Cl])=[#8],PAINS,6,0
705
+ 704,4,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],PAINS,6,0
706
+ 705,4,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],PAINS,6,0
707
+ 706,4,anthranil_acid_J(1),[#7](-[#1])(-[#6]:[#6])-c:1:c(-[#6](=[#8])-[#8]-[#1]):c:c:c(:n:1)-[#6]:[#6],PAINS,6,0
708
+ 707,4,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],PAINS,6,0
709
+ 708,4,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],PAINS,6,0
710
+ 709,4,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],PAINS,6,0
711
+ 710,4,anil_OH_no_alk_A(1),[#7](-[#1])(-[#1])-c:1:c:c:c(:c:c:1-[#8]-[#1])-[#16](=[#8])(=[#8])-[#8]-[#1],PAINS,6,0
712
+ 711,4,thiazole_amine_L(1),s:1:c:c:c(:c:1-[#1])-c:2:c:s:c(:n:2)-[#7](-[#1])-[#1],PAINS,6,0
713
+ 712,4,pyrazole_amino_A(1),c1c(-[#7](-[#1])-[#1])nnc1-c2c(-[#6](-[#1])-[#1])oc(c2-[#1])-[#1],PAINS,6,0
714
+ 713,4,het_thio_N_5D(1),n1nscc1-c2nc(no2)-[#6]:[#6],PAINS,6,0
715
+ 714,4,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],PAINS,6,0
716
+ 715,4,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],PAINS,6,0
717
+ 716,4,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],PAINS,6,0
718
+ 717,4,ene_one_D(1),[#6](-[#8]-[#1]):[#6]-[#6](=[#8])-[#6](-[#1])=[#6](-[#6])-[#6],PAINS,6,0
719
+ 718,4,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],PAINS,6,0
720
+ 719,4,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],PAINS,6,0
721
+ 720,4,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])]",PAINS,6,0
722
+ 721,4,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],PAINS,6,0
723
+ 722,4,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,PAINS,6,0
724
+ 723,4,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,PAINS,6,0
725
+ 724,4,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],PAINS,6,0
726
+ 725,4,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],PAINS,6,0
727
+ 726,4,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],PAINS,6,0
728
+ 727,4,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],PAINS,6,0
729
+ 728,4,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],PAINS,6,0
730
+ 729,4,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,PAINS,6,0
731
+ 730,4,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,PAINS,6,0
732
+ 731,4,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,PAINS,6,0
733
+ 732,4,dhp_amidine_A(1),[#7]-1(-[#1])-[#7]=[#6](-[#7]-[#1])-[#16]-[#6](=[#6]-1-[#6]:[#6])-[#6]:[#6],PAINS,6,0
734
+ 733,4,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],PAINS,6,0
735
+ 734,4,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],PAINS,6,0
736
+ 735,4,thio_urea_P(1),[#8]=[#6]-!@n:1:c:c:c-2:c:1-[#7](-[#1])-[#6](=[#16])-[#7]-2-[#1],PAINS,6,0
737
+ 736,4,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],PAINS,6,0
738
+ 737,4,diazox_C(1),[#7]-2=[#7]-[#6]:1:[#7]:[!#6&!#1]:[#7]:[#6]:1-[#7]=[#7]-[#6]:[#6]-2,PAINS,6,0
739
+ 738,4,diazox_D(1),[#6]-2(-[#1])(-[#8]-[#1])-[#6]:1:[#7]:[!#6&!#1]:[#7]:[#6]:1-[#6](-[#1])(-[#8]-[#1])-[#6]=[#6]-2,PAINS,6,0
740
+ 739,4,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],PAINS,6,0
741
+ 740,4,imine_ene_one_B(1),[#6]-1:[#6]-[#6](=[#8])-[#6]=[#6]-1-[#7]=[#6](-[#1])-[#7](-[#6;X4])-[#6;X4],PAINS,6,0
742
+ 741,4,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],PAINS,6,0
743
+ 742,4,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],PAINS,6,0
744
+ 743,4,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],PAINS,6,0
745
+ 744,4,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],PAINS,6,0
746
+ 745,4,rhod_sat_F(1),[#7]-2(-c:1:c:c:c:c:c:1)-[#6](=[#8])-[#16]-[#6](-[#1])(-[#1])-[#6]-2=[#16],PAINS,6,0
747
+ 746,4,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],PAINS,6,0
748
+ 747,4,het_thio_5_imine_C(1),[#16]-1-[#6](=[#7]-[#7]-[#1])-[#16]-[#6](=[#7]-[#6]:[#6])-[#6]-1=[#7]-[#6]:[#6],PAINS,6,0
749
+ 748,4,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",PAINS,6,0
750
+ 749,4,thio_carbam_A(1),[#6](-[#1])(-[#1])-[#16]-[#6](=[#16])-[#7](-[#1])-[#6](-[#1])(-[#1])-[#6]:[#6],PAINS,6,0
751
+ 750,4,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],PAINS,6,0
752
+ 751,4,misc_anilide_B(1),c:1(:c(:c:c(:c:c:1-[#6])-[Br])-[#6])-[#7](-[#1])-[#6](=[#8])-[#7](-[#1])-[#6]-[#6]-[#6],PAINS,6,0
753
+ 752,4,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],PAINS,6,0
754
+ 753,4,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],PAINS,6,0
755
+ 754,4,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],PAINS,6,0
756
+ 755,4,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],PAINS,6,0
757
+ 756,4,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],PAINS,6,0
758
+ 757,4,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],PAINS,6,0
759
+ 758,4,styrene_imidazole_A(1),[#6](=[#6](-[#1])-[#6](-[#1])(-[#1])-n:1:c(:n:c(:c:1-[#1])-[#1])-[#1])(-[#6]:[#6])-[#6]:[#6],PAINS,6,0
760
+ 759,4,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],PAINS,6,0
761
+ 760,4,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],PAINS,6,0
762
+ 761,4,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],PAINS,6,0
763
+ 762,4,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]",PAINS,6,0
764
+ 763,4,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],PAINS,6,0
765
+ 764,4,thio_cyano_A(1),[#7]-1(-[#1])-[#6](=[#16])-[#6](-[#1])(-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](=[#6]-1-[#6]:[#6])-[#1],PAINS,6,0
766
+ 765,4,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],PAINS,6,0
767
+ 766,4,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],PAINS,6,0
768
+ 767,4,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],PAINS,6,0
769
+ 768,4,ene_one_yne_A(1),[#6]#[#6]-[#6](=[#8])-[#6]#[#6],PAINS,6,0
770
+ 769,4,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],PAINS,6,0
771
+ 770,4,hzone_acyl_misc_A(1),"c:1(:c(:c(:c(:o:1)-[$([#1]),$([#6](-[#1])-[#1])])-[#1])-[#1])-[#6](=[#8])-[#7](-[#1])-[#7]=[#6](-[$([#1]),$([#6](-[#1])-[#1])])-c:2:c:c:c:c(:c:2)-[*]-[*]-[*]-c:3:c:c:c:o:3",PAINS,6,0
772
+ 771,4,thiophene_F(1),[#16](=[#8])(=[#8])-[#7](-[#1])-c:1:c(:c(:c(:s:1)-[#6]-[#1])-[#6]-[#1])-[#6](=[#8])-[#7]-[#1],PAINS,6,0
773
+ 772,4,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],PAINS,6,0
774
+ 773,4,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],PAINS,6,0
775
+ 774,4,het_65_K(1),n1nnnc2cccc12,PAINS,6,0
776
+ 775,4,het_65_L(1),c:1-2:c(-[#1]):s:c(:c:1-[#6](=[#8])-[#7]-[#7]=[#6]-2-[#7](-[#1])-[#1])-[#6]=[#8],PAINS,6,0
777
+ 776,4,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],PAINS,6,0
778
+ 777,4,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],PAINS,6,0
779
+ 778,4,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]",PAINS,6,0
780
+ 779,4,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],PAINS,6,0
781
+ 780,4,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,PAINS,6,0
782
+ 781,4,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],PAINS,6,0
783
+ 782,4,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],PAINS,6,0
784
+ 783,4,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],PAINS,6,0
785
+ 784,4,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],PAINS,6,0
786
+ 785,4,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],PAINS,6,0
787
+ 786,4,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],PAINS,6,0
788
+ 787,4,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],PAINS,6,0
789
+ 788,4,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],PAINS,6,0
790
+ 789,4,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,PAINS,6,0
791
+ 790,4,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],PAINS,6,0
792
+ 791,4,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],PAINS,6,0
793
+ 792,4,diazox_E(1),[#7](-[#1])(-[#1])-c:1:c(-[#7](-[#1])-[#1]):c(:c(-[#1]):c:2:n:o:n:c:1:2)-[#1],PAINS,6,0
794
+ 793,4,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]",PAINS,6,0
795
+ 794,4,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],PAINS,6,0
796
+ 795,4,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],PAINS,6,0
797
+ 796,4,thio_ene_amine_A(1),[#16]=[#6]-[#6](-[#6](-[#1])-[#1])=[#6](-[#6](-[#1])-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1],PAINS,6,0
798
+ 797,4,het_55_B(1),[#6]-1:[#6]-[#8]-[#6]-2-[#6](-[#1])(-[#1])-[#6](=[#8])-[#8]-[#6]-1-2,PAINS,6,0
799
+ 798,4,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,PAINS,6,0
800
+ 799,4,ene_one_one_A(1),[#8]=[#6]-[#6]-1=[#6](-[#16]-[#6](=[#6](-[#1])-[#6])-[#16]-1)-[#6]=[#8],PAINS,6,0
801
+ 800,4,ene_six_het_D(1),[#8]=[#6]-1-[#7]-[#7]-[#6](=[#7]-[#6]-1=[#6]-[#1])-[!#1]:[!#1],PAINS,6,0
802
+ 801,4,ene_cyano_E(1),[#8]=[#6]-[#6](-[#1])=[#6](-[#6]#[#7])-[#6],PAINS,6,0
803
+ 802,4,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],PAINS,6,0
804
+ 803,4,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],PAINS,6,0
805
+ 804,4,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],PAINS,6,0
806
+ 805,4,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],PAINS,6,0
807
+ 806,4,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],PAINS,6,0
808
+ 807,4,het_6_pyridone_NH2(1),[#8](-[#1])-[#6]:1:[#6](:[#6]:[!#1]:[#6](:[#7]:1)-[#7](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](=[#8])-[#8],PAINS,6,0
809
+ 808,4,imine_one_fives_D(1),[#6]-1(=[!#6&!#1])-[#6](-[#7]=[#6]-[#16]-1)=[#8],PAINS,6,0
810
+ 809,4,pyrrole_M(1),n2(-c:1:c:c:c:c:c:1)c(c(-[#1])c(c2-[#6]=[#7]-[#8]-[#1])-[#1])-[#1],PAINS,6,0
811
+ 810,4,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],PAINS,6,0
812
+ 811,4,pyrrole_O(1),n1(-[#6](-[#1])-[#1])c(c(-[#6](=[#8])-[#6])c(c1-[#6]:[#6])-[#6])-[#6](-[#1])-[#1],PAINS,6,0
813
+ 812,4,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],PAINS,6,0
814
+ 813,4,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],PAINS,6,0
815
+ 814,4,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],PAINS,6,0
816
+ 815,4,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],PAINS,6,0
817
+ 816,4,ene_one_one_B(1),[#6]-1(-[#6](=[#8])-[#6](-[#1])(-[#1])-[#6]-[#6](-[#1])(-[#1])-[#6]-1=[#8])=[#6](-[#7]-[#1])-[#6]=[#8],PAINS,6,0
818
+ 817,4,dhp_amino_CN_H(1),[#7](-[#1])(-[#1])-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#16]-[#6;X4]-[#16]-1,PAINS,6,0
819
+ 818,4,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],PAINS,6,0
820
+ 819,4,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],PAINS,6,0
821
+ 820,4,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,PAINS,6,0
822
+ 821,4,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],PAINS,6,0
823
+ 822,5,"2,2-dimethyl-4,5-dicarboxy-dithiole",C1(C)(C)SC(C(=O)O)=C(C(=O)O)S1,SureChEMBL,5,0
824
+ 823,5,"2,3,4_trihydroxyphenyl",c([OH])c([OH])c([OH]),SureChEMBL,5,0
825
+ 824,5,"2,3,5_trihydroxyphenyl",c([OH])c([OH])cc([OH]),SureChEMBL,5,0
826
+ 825,5,acid_anhydrides,C(=O)OC(=O),SureChEMBL,5,0
827
+ 826,5,acid_halides,"[S,C](=[O,S])[F,Br,Cl,I]",SureChEMBL,5,0
828
+ 827,5,Acridine,c1c2cc4ccccc4nc2ccc1,SureChEMBL,5,0
829
+ 828,5,Active_Phosphate,"P(=S)([OH1,O$(O[#6])])([OH1,O$(O[#6])])[S,O]",SureChEMBL,5,0
830
+ 829,5,acyl_cyanide,C(=O)-C#N,SureChEMBL,5,0
831
+ 830,5,Adjacent_Ring_Double_Bonds,[*;R]=[*;R]=[*;R],SureChEMBL,5,0
832
+ 831,5,Aldehyde,[#6][C!H0]=O,SureChEMBL,5,0
833
+ 832,5,Aliphatic_Triflate,COS(=O)(=O)C(F)(F)F,SureChEMBL,5,0
834
+ 833,5,alkyl_halides,"[Br,Cl,I][CX4;CH,CH2]",SureChEMBL,5,0
835
+ 834,5,AlkylEnamine,"[C;H1$(C([#6;!$(C=O)])),H0$(C([#6;!$(C=O)])[#6;!$(C=O)])]=[CH1]!@N([#6;!$(C(=O))])[#6;!$(C(=O))]",SureChEMBL,5,0
836
+ 835,5,Allene,*=C=*,SureChEMBL,5,0
837
+ 836,5,Alpha_Halo_Carbonyl,"[C;!$(C[N])](=O)!@[C;h1,h2;H1,H2][F,Cl,Br,I]",SureChEMBL,5,0
838
+ 837,5,amidotetrazole,c1nnnn1C=O,SureChEMBL,5,0
839
+ 838,5,Amino_Naphtalimide,c1(N)ccc(C(=O)NC3(=O))c(c3ccc2)c21,SureChEMBL,5,0
840
+ 839,5,Aminonitrile,NC#N,SureChEMBL,5,0
841
+ 840,5,Anhydride,[#6]C(=O)OC(=O)[#6],SureChEMBL,5,0
842
+ 841,5,Any_Carbazide,O=*N=[N+]=[N-],SureChEMBL,5,0
843
+ 842,5,aromatic_azides,cN=N=N,SureChEMBL,5,0
844
+ 843,5,Azanitrone,N=[N+]([O-])C,SureChEMBL,5,0
845
+ 844,5,azoalkanals,[N;R0]=[N;R0]CC=O,SureChEMBL,5,0
846
+ 845,5,Azobenzene,c1ccccc1[N!r]=[N!r]c2ccccc2,SureChEMBL,5,0
847
+ 846,5,Azocyanamide,[N;R0]=[N;R0]C#N,SureChEMBL,5,0
848
+ 847,5,b-Carbonyl_Quaternary_Nitrogen,"C(=O)CC[N+,n+]",SureChEMBL,5,0
849
+ 848,5,benzylic_quaternary_nitrogen,"cC[N+,NX4]",SureChEMBL,5,0
850
+ 849,5,beta-carbonyl_quaternary_nitrogen,"C(=O)C[N+,n+,NX4,nX4]",SureChEMBL,5,0
851
+ 850,5,Beta-Fluoro-ethyl-ON,"[C;H2$(CF),H1$(C(F)F)]!@[CH2][N,O]",SureChEMBL,5,0
852
+ 851,5,biotin_analogue,C12C(NC(N1)=O)CSC2,SureChEMBL,5,0
853
+ 852,5,carbazides,C(=O)N=N=N,SureChEMBL,5,0
854
+ 853,5,carbodiimides,N=C=N,SureChEMBL,5,0
855
+ 854,5,CCl3-CHO_releasing,"C(Cl)(Cl)(Cl)C([O,S])[NX3]",SureChEMBL,5,0
856
+ 855,5,Chloramidine,[Cl]C([C&R0])=N,SureChEMBL,5,0
857
+ 856,5,Conjugated_Dithioether,SC(=[!r])S,SureChEMBL,5,0
858
+ 857,5,Crown_Ether_12CRO4,O1CCOCCOCCOCC1,SureChEMBL,5,0
859
+ 858,5,Crown_Ether_15CRO5,O1CCOCCOCCOCCOCC1,SureChEMBL,5,0
860
+ 859,5,Crown_Ether_16CRO6,O1CCOCCOCCOCCOCCOCC1,SureChEMBL,5,0
861
+ 860,5,crown_ethers,[O;R1][C;R1][C;R1][O;R1][C;R1][C;R1][O;R1],SureChEMBL,5,0
862
+ 861,5,cyanamide,N[CH2]C#N,SureChEMBL,5,0
863
+ 862,5,Cyanophosphonate,P(OCC)(OCC)(=O)C#N,SureChEMBL,5,0
864
+ 863,5,Cyanohydrin,N#CC[OH1],SureChEMBL,5,0
865
+ 864,5,di_and_triphosphates,P(=O)([OH])OP(=O)[OH],SureChEMBL,5,0
866
+ 865,5,Diacetylene,C#CC#C,SureChEMBL,5,0
867
+ 866,5,Diazoalkane,C=[N+]=[N-],SureChEMBL,5,0
868
+ 867,5,Diazonium_Salt,[N+]#N,SureChEMBL,5,0
869
+ 868,5,Diene,C!@=[CH1]-C!@=[CH1]-[CX3](=O),SureChEMBL,5,0
870
+ 869,5,Dinitrobenzene_1,c1c([N+](=O)[O-])c([N+](=O)[O-])ccc1,SureChEMBL,5,0
871
+ 870,5,Dinitrobenzene_2,c1c([N+](=O)[O-])ccc([N+](=O)[O-])c1,SureChEMBL,5,0
872
+ 871,5,Dinitrobenzene_3,c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1,SureChEMBL,5,0
873
+ 872,5,disulfides,[SX2][SX2],SureChEMBL,5,0
874
+ 873,5,Dithiocarbamate,NC(=S)S,SureChEMBL,5,0
875
+ 874,5,Dithiole-2-thione,S1SC=CC1=S,SureChEMBL,5,0
876
+ 875,5,Dithiole-3-thione,S1C=CSC1=C,SureChEMBL,5,0
877
+ 876,5,Dithiomethylene_acetal,S[C;!$(C=*)]S,SureChEMBL,5,0
878
+ 877,5,Enyne,C=!@CC#C,SureChEMBL,5,0
879
+ 878,5,"epoxides,_thioepoxides,_aziridines","C1[O,S,N]C1",SureChEMBL,5,0
880
+ 879,5,ester_of_HOBT,C(=O)Onnn,SureChEMBL,5,0
881
+ 880,5,Flavin,"c1cccc(NC(=NC(=[N,S,O])NC(=O)3)C3=N2)c12",SureChEMBL,5,0
882
+ 881,5,Fluorescein,c1cc(O)cc(OC(=CC(=O)C=C3)C3=C2)c12,SureChEMBL,5,0
883
+ 882,5,Fluorinated_Carbon_1,C(C(CF)F)F,SureChEMBL,5,0
884
+ 883,5,Fluorinated_Carbon_2,C(C(F)F)(F)F,SureChEMBL,5,0
885
+ 884,5,four_member_lactones,C1(=O)OCC1,SureChEMBL,5,0
886
+ 885,5,geminal_amines,[NH1;!r][CX4][NH1;!r],SureChEMBL,5,0
887
+ 886,5,geminal_dinitriles,N#CCC#N,SureChEMBL,5,0
888
+ 887,5,"halo-pyridine,_-diazoles_and_-triazoles","[Cl,Br,I]c1[c,n][c,n][c,n][c,n]n1",SureChEMBL,5,0
889
+ 888,5,hydrazothiourea,N=NC(S)N,SureChEMBL,5,0
890
+ 889,5,Imidazolium,c1[n+]([#6])ccn1([#6]),SureChEMBL,5,0
891
+ 890,5,Imine2,"[#6,#8,#16]-[CH1]=[NH1]",SureChEMBL,5,0
892
+ 891,5,imines_(not_ring),"[#6][C;R0](=[N;R0,O0])[#6]",SureChEMBL,5,0
893
+ 892,5,isocyanates_and_isothiocyanates,"N=C=[S,O]",SureChEMBL,5,0
894
+ 893,5,isonitrile,[N+]#[C-],SureChEMBL,5,0
895
+ 894,5,ketene,C=C=O,SureChEMBL,5,0
896
+ 895,5,Lawesson_Reagent_Derivatives,P(=S)(S)S,SureChEMBL,5,0
897
+ 896,5,"methylidene-1,3-dithiole",S1C=CSC1=S,SureChEMBL,5,0
898
+ 897,5,Michael_Phenyl_Ketone,c1ccccc1C(=O)C=!@CC(=O)!@*,SureChEMBL,5,0
899
+ 898,5,N-halo,"[NX3,NX4][F,Cl,Br,I]",SureChEMBL,5,0
900
+ 899,5,Nitrobenz-azadiazole_1,"c1ccc(n[o,s]n2)c2c1[N+](=O)[O-]",SureChEMBL,5,0
901
+ 900,5,Nitrobenz-azadiazole_2,"c1c([N+](=O)[O-])cc(n[o,s]n2)c2c1",SureChEMBL,5,0
902
+ 901,5,nitrosamine,N-[N;X2](=O),SureChEMBL,5,0
903
+ 902,5,nitroso,[N&D2](=O),SureChEMBL,5,0
904
+ 903,5,noname,"N1=C[S,NH1]C(=[C,N,P][C,N,O,P])C1(=O)",SureChEMBL,5,0
905
+ 904,5,N-Oxide_aliphatic,[N+!$(N=O)][O-X1],SureChEMBL,5,0
906
+ 905,5,N-S_(not_sulfonamides),[#6][S!$(S(~[OD1])~[OD1])][N;H0],SureChEMBL,5,0
907
+ 906,5,Orthoester,C(O)(O)[OH],SureChEMBL,5,0
908
+ 907,5,o-tertbutylphenol,c1c([OH1])c(C(C)(C)C)ccc1,SureChEMBL,5,0
909
+ 908,5,Oxobenzothiepine,C1(=O)C=CCSC=C1,SureChEMBL,5,0
910
+ 909,5,P_or_S_Halides,"[P,S][Cl,Br,F,I]",SureChEMBL,5,0
911
+ 910,5,p-Aminoaryl_diazo,Nc1aaa(N!@=N)aa1,SureChEMBL,5,0
912
+ 911,5,PCP,PCP,SureChEMBL,5,0
913
+ 912,5,paranitrophenyl_esters,C(=O)Oc1ccc([N+](=O)[O-])cc1,SureChEMBL,5,0
914
+ 913,5,pentahalophenyl,"c1c([F,Cl])c([F,Cl])c([F,Cl])c([F,Cl])c1([F,Cl])",SureChEMBL,5,0
915
+ 914,5,pentafluorophenyl_esters,C(=O)Oc1c(F)c(F)c(F)c(F)c1(F),SureChEMBL,5,0
916
+ 915,5,peroxide,[#8]~[#8],SureChEMBL,5,0
917
+ 916,5,Phenanthrene,c12cccc3c1c4c(cc3)cccc4cc2,SureChEMBL,5,0
918
+ 917,5,Phenylester,C(=O)!@Oc1ccccc1,SureChEMBL,5,0
919
+ 918,5,phosphonate_esters,[#6]P(=O)(~O)O[#6],SureChEMBL,5,0
920
+ 919,5,phosphoramides,NP(=O)(N)N,SureChEMBL,5,0
921
+ 920,5,phosphorane,C=P,SureChEMBL,5,0
922
+ 921,5,Phosphorus_Halide,"[S,P][F,Cl,Br,I]",SureChEMBL,5,0
923
+ 922,5,Polyene,C=!@CC=!@C,SureChEMBL,5,0
924
+ 923,5,polyenes,C=CC=CC=CC=C,SureChEMBL,5,0
925
+ 924,5,polyene_chain_between_aromatics,cC=CC=CC=Cc,SureChEMBL,5,0
926
+ 925,5,polyines,CC#CC#CC,SureChEMBL,5,0
927
+ 926,5,Polynuclear_Aromatic_1,c1cccc(cc(cccc2)c2c3)c13,SureChEMBL,5,0
928
+ 927,5,Polynuclear_Aromatic_2,c1cccc(c(cccc2)c2cc3)c13,SureChEMBL,5,0
929
+ 928,5,Polysulfide,*[SX2][SX2][SX2]*,SureChEMBL,5,0
930
+ 929,5,Sulphur_Halide,"[#16][F,Cl,Br,I]",SureChEMBL,5,0
931
+ 930,5,pyrene_fragments,c1c2cccc3c2c4c(cc3)cccc4c1,SureChEMBL,5,0
932
+ 931,5,Pyrylium,c1ccc[o+]c1,SureChEMBL,5,0
933
+ 932,5,reactive_carbonyls,"[C;!r](=[O,S])[S;!r]",SureChEMBL,5,0
934
+ 933,5,reactive_carbonyls,"[C;!r](=[O,S])[CD2;!r][F,Br,Cl]",SureChEMBL,5,0
935
+ 934,5,Ring_Triple_Bond,"[C,c;R]#[C,c;R]",SureChEMBL,5,0
936
+ 935,5,S=N_(not_ring),[S;R0]=[N;R0],SureChEMBL,5,0
937
+ 936,5,Sulfonate_Ester,O=[SX4](=O)OC,SureChEMBL,5,0
938
+ 937,5,sulfonyl_cyanide,S(=O)(=O)C#N,SureChEMBL,5,0
939
+ 938,5,Sulphate_Ester,"COS(=O)O[C,c]",SureChEMBL,5,0
940
+ 939,5,sulphonates,"COS(=O)(=O)[C,c]",SureChEMBL,5,0
941
+ 940,5,Sulphur_Nitrogen_single_bond,[SX2H0]!@[N],SureChEMBL,5,0
942
+ 941,5,Tetraazinane,C1NNC=NN1,SureChEMBL,5,0
943
+ 942,5,Thiocyanate,SC#N,SureChEMBL,5,0
944
+ 943,5,thioesters,"C[O,S;R0][C;R0](=S)",SureChEMBL,5,0
945
+ 944,5,thioles_(not_aromatic),[!a][SX2;H1],SureChEMBL,5,0
946
+ 945,5,Thiophosphothionate,"P(=S)(-[S;H1,H0$(S(P)C)])(-[O;H1,H0$(O(P)C)])(-N(C)C)",SureChEMBL,5,0
947
+ 946,5,thiourea,[N;!r][C;!r](=S)[N;!r],SureChEMBL,5,0
948
+ 947,5,Three_Membered_Heterocycle,"*1[O,S]*1",SureChEMBL,5,0
949
+ 948,5,Tri_Pentavalent_S,"[#16v3,#16v5]",SureChEMBL,5,0
950
+ 949,5,Triacyloxime,C(=O)N(C(=O))OC(=O),SureChEMBL,5,0
951
+ 950,5,Triazole,c1cnnn1!@C!@[NH1][#6],SureChEMBL,5,0
952
+ 951,5,triflate,OS(=O)(=O)(C(F)(F)(F)),SureChEMBL,5,0
953
+ 952,5,Triphenyl_Boranyl,B(c1ccccc1)(c2ccccc2)c3ccccc3,SureChEMBL,5,0
954
+ 953,5,triphenylphosphines,P(c1aaaaa1)(c1aaaaa1)(c1aaaaa1),SureChEMBL,5,0
955
+ 954,5,Triphenyl_Silyl,[Si](c1ccccc1)(c2ccccc2)(c3ccccc3),SureChEMBL,5,0
956
+ 955,5,Vinyl_Halide,"[Cl,Br,I]C=[!O!R]",SureChEMBL,5,0
957
+ 956,5,Vinyl_Sulphone,"[#6][CH1]!@=[CH1][S;H1,H0$(S(C)C)](=O)(=O)",SureChEMBL,5,0
958
+ 957,5,sulphates,[#6]S(=O)(=O)O,SureChEMBL,5,0
959
+ 958,5,tropone,C1C(=O)C=CC=CC=1,SureChEMBL,5,0
960
+ 959,5,Oxime,"[#6]C(=!@N[$(OC),$([OH])])[#6]",SureChEMBL,5,0
961
+ 960,5,hydrazone,[#6]C(=!@NNa)[#6],SureChEMBL,5,0
962
+ 961,5,Nitrosone_not_nitro,[$(N(~!@[#6])!@O);!$([N+]([O-])=O)],SureChEMBL,5,0
963
+ 962,5,Thiocarbonyl_group,C=S,SureChEMBL,5,0
964
+ 963,5,enamine_like,C=[NH],SureChEMBL,5,0
965
+ 964,5,analine,"c1ccccc1[NH2,NH3+]",SureChEMBL,5,0
966
+ 965,5,acid_anhydrides_2,"[#6]C(=O)!@OC(=!@[N,O])[#6]",SureChEMBL,5,0
967
+ 966,5,trifluroacetate_amide,FC(F)(F)C(=O)N,SureChEMBL,5,0
968
+ 967,5,triple_bond,[#6]C#[CH],SureChEMBL,5,0
969
+ 968,5,Allene,C=C=C,SureChEMBL,5,0
970
+ 969,5,thiatetrazolidine,"[$(Sc1nnn[nH,n-]1),$(Sc1nn[nH,n-]n1)]",SureChEMBL,5,0
971
+ 970,5,glycol,"[#6][O;R0][$(C([#6])[#6]),$([CH][#6]),$([CH2])][O;R0][#6]",SureChEMBL,5,0
972
+ 971,5,oxy-amide,[#6]C(=O)!@C!@C(=O)N,SureChEMBL,5,0
973
+ 972,5,formate_formide,"O=[CH][O,N][#6]",SureChEMBL,5,0
974
+ 973,5,pyranone,O=C1C=COC=C1,SureChEMBL,5,0
975
+ 974,5,Coumarin,c1cc2C=CC(=O)Oc2cc1,SureChEMBL,5,0
976
+ 975,5,aminothiazole,s1ccnc1[N!H0],SureChEMBL,5,0
977
+ 976,5,Thiazolidinone,O=C1CSCN1,SureChEMBL,5,0
978
+ 977,5,Thiomorpholinedione,N1C(=O)CSCC1=O,SureChEMBL,5,0
979
+ 978,5,oxepine,O1C=CC=CC=C1,SureChEMBL,5,0
980
+ 979,5,phenylethene,c1ccccc1!@[CH]=!@[C!H0],SureChEMBL,5,0
981
+ 980,5,Ethene,C=[CH2],SureChEMBL,5,0
982
+ 981,5,cyclobutene,C1CC=C1,SureChEMBL,5,0
983
+ 982,5,poly_sub_atomatic,*!@c1c(!@*)c(!@*)c(!@*)c(!@*)c1,SureChEMBL,5,0
984
+ 983,5,Isotopes,"[2#1,3#1,11C,11c,14C,14c,125I,32P,33P,35S]",SureChEMBL,5,0
985
+ 984,5,Undesirable_Elements_Salts,"[Ac,Ag,Am,Ar,As,At,Au,Ba,Be,Bi,Bk,Cd,Ce,Cf,Cm,Cr,Cs,Dy,Er,Eu,Fr,Ga,Gd,Ge,He,Hf,Ho,In,Ir,Kr,La,Lu,Mo,Nb,Nd,Ne,Ni,Np,Os,Pa,Pb,Pd,Pm,Po,Pr,Pt,Pu,Ra,Rb,Re,Rh,Rn,Ru,Sb,Sc,Se,Sm,Sr,Ta,Tb,Tc,Te,Th,Ti,Tl,Tm,U,V,W,Xe,Y,Yb,Zr]",SureChEMBL,5,0
986
+ 985,5,Metal_Carbon_bond,"[#6;$([#6]~[#3,#11,#12,#13,#19,#20,#26,#27,#28,#29,#30])]",SureChEMBL,5,0
987
+ 986,5,Aromatic_N-Oxide_more_than_one,[n+][O-X1].[n+][O-X1],SureChEMBL,5,0
988
+ 987,5,Nitro_more_than_one,[N+](=O)[O-].[N+](=O)[O-],SureChEMBL,5,0
989
+ 988,6,anhydride,C(=O)OC(=O),MLSMR,3,0
990
+ 989,6,pentafluorophenyl ester,C(=O)Oc1c(F)c(F)c(F)c(F)c1(F),MLSMR,3,0
991
+ 990,6,p-nitrophenyl ester,C(=O)Oc1ccc([N+]([O-])=O)cc1,MLSMR,3,0
992
+ 991,6,any carbazide,O=*N=[N+]=[N-],MLSMR,3,0
993
+ 992,6,HOBT ester,C(=O)Onnn,MLSMR,3,0
994
+ 993,6,aromatic azide,cN=[N+]=[N-],MLSMR,3,0
995
+ 994,6,imine2,"[#6,#8,#16]-[CH1]=[NH1]",MLSMR,3,0
996
+ 995,6,sulfonyl cyanide,S(=O)(=O)C#N,MLSMR,3,0
997
+ 996,6,azocyanamide,[N;R0]=[N;R0]C#N,MLSMR,3,0
998
+ 997,6,cyanohydrin,N#CC[OH],MLSMR,3,0
999
+ 998,6,acyl cyanide,N#CC(=O),MLSMR,3,0
1000
+ 999,6,acid halide,"[S,C](=[O,S])[F,Br,Cl,I]",MLSMR,3,0
1001
+ 1000,6,chloramidine,[Cl]C([C&R0])=N,MLSMR,3,0
1002
+ 1001,6,P/S halide,"[P,S][F,Cl,Br,I]",MLSMR,3,0
1003
+ 1002,6,quaternary,"[C+,Cl+,I+,P+,S+]",MLSMR,3,0
1004
+ 1003,6,unacceptable atoms,[!#6;!#7;!#8;!#16;!#1;!#3;!#9;!#11;!#12;!#15;!#17;!#19;!#20;!#30;!#35],MLSMR,3,0
1005
+ 1004,6,triacyloxime,C(=O)N(C(=O))OC(=O),MLSMR,3,0
1006
+ 1005,6,b-carbonyl quaternary nitrogen,"C(=O)CC[N+,n+]",MLSMR,3,0
1007
+ 1006,6,benzylic quaternary nitrogen,cC[N+],MLSMR,3,0
1008
+ 1007,6,phosphorane,C=P,MLSMR,3,0
1009
+ 1008,6,Lawesson reagent derivatives,P(=S)(S)S,MLSMR,3,0
1010
+ 1009,6,cyanophosphonate,P(OCC)(OCC)(=O)C#N,MLSMR,3,0
1011
+ 1010,6,sulfonate,"COS(=O)(=O)[C,c]",MLSMR,3,0
1012
+ 1011,6,Heteroaryl sulfonate,"a-S(=O)(=O)-O[$([a&!#6]),$(c[a&!#6]),$(cc[a&!#6]),$(ccc[a&!#6]),$(cccc[a&!#6]),$(ccccc[a&!#6])]",MLSMR,3,0
1013
+ 1012,6,sulfate ester,"COS(=O)O[C,c]",MLSMR,3,0
1014
+ 1013,6,triflate,OS(=O)(=O)C(F)(F)F,MLSMR,3,0
1015
+ 1014,6,polyacidic,"[C,S,P](=O)[OH].[C,S,P](=O)[OH].[C,S,P](=O)[OH].[C,S,P](=O)[OH]",MLSMR,3,0
1016
+ 1015,6,Sulfonic acid,[OH]-S(=O)(=O)-*,MLSMR,3,0
1017
+ 1016,6,thiol,[SH],MLSMR,3,0
1018
+ 1017,6,benzhydrol,[OH1]-C(-c1ccccc1)c2ccccc2,MLSMR,3,0
1019
+ 1018,6,dihydroxybenzene,[OH1]c1ccc([OH1])cc1,MLSMR,3,0
1020
+ 1019,6,"2,3,4trihydroxyphenyl",c([OH])c([OH])c([OH]),MLSMR,3,0
1021
+ 1020,6,"2,4,5trihydroxyphenyl",c([OH])c([OH])cc([OH]),MLSMR,3,0
1022
+ 1021,6,allene,*=C=*,MLSMR,3,0
1023
+ 1022,6,Azide,N=N=N,MLSMR,3,0
1024
+ 1023,6,azoalkanal,[N;R0]=[N;R0]CC=O,MLSMR,3,0
1025
+ 1024,6,hydrazothiourea,N=NC(=S)N,MLSMR,3,0
1026
+ 1025,6,Azo,N=N,MLSMR,3,0
1027
+ 1026,6,aldehyde,[#6]-[CH1]=O,MLSMR,3,0
1028
+ 1027,6,hemiacetal,[#6]-O[CH1](-[#6])[OH1],MLSMR,3,0
1029
+ 1028,6,acetal,[#6]-O[CH1](-[#6])O-[#6],MLSMR,3,0
1030
+ 1029,6,Ketone,[#6]-C(=O)-[#6],MLSMR,3,0
1031
+ 1030,6,Ester,[#6]-C(=O)O-[#6],MLSMR,3,0
1032
+ 1031,6,imine 1,"[#6,#8,#16]-C(=[NH1])[#6,#8,#16]",MLSMR,3,0
1033
+ 1032,6,Imine 3,C=[NH],MLSMR,3,0
1034
+ 1033,6,thioketone,CC(=S)C,MLSMR,3,0
1035
+ 1034,6,thioester,"C[O,S;R0][C;R0](=S)",MLSMR,3,0
1036
+ 1035,6,thionoester,COC(=S)C,MLSMR,3,0
1037
+ 1036,6,thioamide,CC(=S)N,MLSMR,3,0
1038
+ 1037,6,thiourea,NC(=S)N,MLSMR,3,0
1039
+ 1038,6,nitroso,[N&D2](=O),MLSMR,3,0
1040
+ 1039,6,long chain hydrocarbon,[CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0],MLSMR,3,0
1041
+ 1040,6,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]",MLSMR,3,0
1042
+ 1041,6,Unbranched chain,"[$([A&D2]),$([A&D1])]!@[A&D2]!@[A&D2]!@[A&D2]!@[A&D2]!@[$([A&D2]),$([A&D1])]",MLSMR,3,0
1043
+ 1042,6,polyene,C=CC=CC=CC=C,MLSMR,3,0
1044
+ 1043,6,Dye 25,acC=&!@Cca,MLSMR,3,0
1045
+ 1044,6,isonitrile,[N+]#[C-],MLSMR,3,0
1046
+ 1045,6,thiocyanate,SC#N,MLSMR,3,0
1047
+ 1046,6,cyanamide,N[CH2]C#N,MLSMR,3,0
1048
+ 1047,6,Dye 16 (1),c([N+](=O)[O-]),MLSMR,3,0
1049
+ 1048,6,nitro aromatic 2+,a-[N+](=O)[O-].a-[N+](=O)[O-],MLSMR,3,0
1050
+ 1049,6,Dye 29,"O=[N+](-[O-])-caac-[$(N(C)C),$([NH]C),$([NH2])]",MLSMR,3,0
1051
+ 1050,6,Dye 1 (1),"c1cccc(C(=O)[C,c]([#7])=,:[C,c]([#7])C2(=O))c12",MLSMR,3,0
1052
+ 1051,6,Dye 7,"N=C1[#6]:,=[#6]C(=[C,N])[#6]:,=[#6]1",MLSMR,3,0
1053
+ 1052,6,Dye 11,"*=,:[#6]C([#6]=,:*)[#6]=,:*",MLSMR,3,0
1054
+ 1053,6,Dye 9,ac-*=&!@*-&!@C(=O)-&!@ca,MLSMR,3,0
1055
+ 1054,6,Dye 32,"c1cccc2C(=O)C(C:,=*)C(=O)c12",MLSMR,3,0
1056
+ 1055,6,Dye 6,c12cccc(C(=O)C(ca)C(=O)3)c2c3ccc1,MLSMR,3,0
1057
+ 1056,6,Dye 22,NS(=O)(=O)c1cccc([#7])c1,MLSMR,3,0
1058
+ 1057,6,Dye 2,OCccCO,MLSMR,3,0
1059
+ 1058,6,Dye 26,c1ccccc1-n2nnnc2[CH2]*,MLSMR,3,0
1060
+ 1059,6,alkyl halide,"[Br,Cl,I][CX4,CH,CH2,CH3]",MLSMR,3,0
1061
+ 1060,6,Perhalo_ketone,"O=CC(-[F,Cl,Br,I])([F,Cl,Br,I])-[F,Cl,Br,I]",MLSMR,3,0
1062
+ 1061,6,Beta halo carbonyl,"O=CCC[F,Cl,Br,I]",MLSMR,3,0
1063
+ 1062,6,4-halopyridine,"[F,Cl,Br][c]1:[c,n]:[c,n]:[n]:[c,n]:[c,n]1",MLSMR,3,0
1064
+ 1063,6,2-halopyridine,"[F,Cl,Br][c]1:[c,n]:[c,n]:[c,n]:[c,n]:[n]1",MLSMR,3,0
1065
+ 1064,6,Hetero_hetero,"*[N,S,O]-&!@[N,S,O][#6]",MLSMR,3,0
1066
+ 1065,6,peroxide,OO,MLSMR,3,0
1067
+ 1066,6,disulfide,SS,MLSMR,3,0
1068
+ 1067,6,hydrazine,[#6]-[NH]-[NH]-[#6],MLSMR,3,0
1069
+ 1068,6,acyl hydrazine,[N;R0][N;R0]C(=O),MLSMR,3,0
1070
+ 1069,6,vinyl michael acceptor1,"[#6]-[CH1]=C-C(=O)[#6,#7,#8]",MLSMR,3,0
1071
+ 1070,6,vinyl michael acceptor2,"[CH2]=C-C(=O)[#6,#7,#8]",MLSMR,3,0
1072
+ 1071,6,michael acceptor 5,N#CC(=C)C#N,MLSMR,3,0
1073
+ 1072,6,Michael acceptor 6,"[#6,#7]-&!@[#6](=&!@[CH])-&!@C(=O)-&!@[C,N,O,S]",MLSMR,3,0
1074
+ 1073,6,alkynyl michael acceptor1,"[#6]-C#CC(=O)[#6,#7,#8]",MLSMR,3,0
1075
+ 1074,6,alkynyl michael acceptor2,"[CH1]#CC(=O)-[#6,#7,#8]",MLSMR,3,0
1076
+ 1075,6,nitroalkane,C[N+](=O)[O-],MLSMR,3,0
1077
+ 1076,6,crown ether,[O;R1][C;R1][C;R1][O;R1][C;R1][C;R1][O;R1],MLSMR,3,0
1078
+ 1077,6,nitrate,[#6]-O-[N+](=O)[O-],MLSMR,3,0
1079
+ 1078,6,Oxalyl,O=C-&!@C=O,MLSMR,3,0
1080
+ 1079,6,Dipeptide,*-C(=O)-&!@[NH]-C-&!@C(=O)-&!@[NH]-*,MLSMR,3,0
1081
+ 1080,6,quaternary nitroxy,C[N+](-[O-])(C)C,MLSMR,3,0
1082
+ 1081,6,Triphenylphosphine,a-P(-a)-a,MLSMR,3,0
1083
+ 1082,6,Phosphoric acid,[OH]-P(=O)(-O)-*,MLSMR,3,0
1084
+ 1083,6,Phosphoric ester,COP(=O)(-*)O,MLSMR,3,0
1085
+ 1084,6,di/triphosphate,P(=O)([OH])OP(=O)[OH],MLSMR,3,0
1086
+ 1085,6,tri phosphoric esters,[#6]OP(=O)(*)O[#6].[#6]OP(=O)(*)O[#6].[#6]OP(=O)(*)O[#6],MLSMR,3,0
1087
+ 1086,6,phosphoramide,NP(=O)(N)N,MLSMR,3,0
1088
+ 1087,6,Phenalene,c1(c)c2c(c)cccc2ccc1,MLSMR,3,0
1089
+ 1088,6,(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",MLSMR,3,0
1090
+ 1089,6,(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",MLSMR,3,0
1091
+ 1090,6,Dye 31,a1aaac2ac3acac4aaac(c34)c12,MLSMR,3,0
1092
+ 1091,6,Dye 4,c12ccccc1C(=O)c3ccccc3C2=O,MLSMR,3,0
1093
+ 1092,6,Dye 8,c12cccc(C(=O)N(-&!@C)C(=O)3)c2c3ccc1,MLSMR,3,0
1094
+ 1093,6,"epoxide, aziridine, thioepoxide","C1[O,S,N]C1",MLSMR,3,0
1095
+ 1094,6,propiolactone,C1(=O)OCC1,MLSMR,3,0
1096
+ 1095,6,b-lactam,N1CCC1=O,MLSMR,3,0
1097
+ 1096,6,cycloheximide,O=C1CCCC(N1)=O,MLSMR,3,0
1098
+ 1097,6,aromatic Sulfonic ester,"[#6,#7]-S(=O)(=O)Oc",MLSMR,3,0
1099
+ 1098,6,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)]",MLSMR,3,0
1100
+ 1099,6,saponin,O1CCCCC1OC2CCC3CCCCC3C2,MLSMR,3,0
1101
+ 1100,6,monensin,O1CCCCC1C2CCCO2,MLSMR,3,0
1102
+ 1101,6,squalestatin,C12OCCC(O1)CC2,MLSMR,3,0
1103
+ 1102,6,cyanidin,[OH]c1cc([OH])cc2=[O+]C(=C([OH])Cc21)c3cc([OH])c([OH])cc3,MLSMR,3,0
1104
+ 1103,6,cytochalasin,O=C1NCC2CCCCC21,MLSMR,3,0
1105
+ 1104,7,Filter1_2_halo_ether,"[Cl,Br,I][CX4][CX4][$([O,S,N]*),Cl,Br,I]",Inpharmatica,1,0
1106
+ 1105,7,Filter2_acyl_phosphyl_sulfonyl_halide,"[C,S,P](=O)[F,Cl,Br,I]",Inpharmatica,1,0
1107
+ 1106,7,Filter3_allyl_halide,"[F,Cl,Br,I][CX4]C=C",Inpharmatica,1,0
1108
+ 1107,7,Filter4_alpha_halo_carbonyl,"[Br,Cl,I][C!H0]C=[O,S]",Inpharmatica,1,0
1109
+ 1108,7,Filter5_azo,"[!#7,#1]~[NX2R0]=[NX2R0]~[!#7,#1]",Inpharmatica,1,0
1110
+ 1109,7,Filter6_benzyl_halide,"[Br,Cl,I][CX4]c",Inpharmatica,1,0
1111
+ 1110,7,Filter7_diazo,[!#7]~[NX2]~[NX1],Inpharmatica,1,0
1112
+ 1111,7,Filter8_thio_isocyanat_diimin,"N=C=[N,O,P,S]",Inpharmatica,1,0
1113
+ 1112,7,Filter9_metal,"[!#1!#6!#7!#8!#9!#15!#16!#17]~[*,#1]",Inpharmatica,1,0
1114
+ 1113,7,Filter10_Terminal_vinyl,"[CH2]=[CH][N,O,P,S;R0]",Inpharmatica,1,0
1115
+ 1114,7,Filter11_nitrosamin,[NR0]~[NX2]~[OX1],Inpharmatica,1,0
1116
+ 1115,7,Filter12_nitroso,"[*,#1]~[NX2]~[OX1]",Inpharmatica,1,0
1117
+ 1116,7,Filter13_PS_double_bond,"S=P~[*,#1]",Inpharmatica,1,0
1118
+ 1117,7,Filter14_thio_oxopyrylium_salt,"c1ccc[s,o;X2]c1",Inpharmatica,1,0
1119
+ 1118,7,Filter15_thiosulfate,[SX4](~S)(~O)(~O)~*,Inpharmatica,1,0
1120
+ 1119,7,Filter16_trialkyl_phosphin,[PX3]([#6])([#6])[#6],Inpharmatica,1,0
1121
+ 1120,7,Filter17_trialkyl_phosphin2,[PX4](~[!O!S])([#6])([#6])[#6],Inpharmatica,1,0
1122
+ 1121,7,Filter18_oxime_ester,"[!#7,#1]C=NO[C,S,P](=O)*",Inpharmatica,1,0
1123
+ 1122,7,Filter19_hydroxyimide_ester,O=C[NX3](C=O)OC(=O)*,Inpharmatica,1,0
1124
+ 1123,7,Filter20_hydrazine,[Nv3X3][Nv3X3!H0],Inpharmatica,1,0
1125
+ 1124,7,Filter21_cyanhydrin,[NX1]#C[CX4][OH],Inpharmatica,1,0
1126
+ 1125,7,Filter22_sulfonium_salt,*[SX3](*)*,Inpharmatica,1,0
1127
+ 1126,7,Filter23_ortho_quinone,C1(C=CC=CC1=O)=O,Inpharmatica,1,0
1128
+ 1127,7,Filter24_react_imide,"*C([F,Cl,Br,I,$(OS(=O)(=O)*)])=[NX2]*",Inpharmatica,1,0
1129
+ 1128,7,Filter25_sulfonyl_halide,"*S(=O)(=O)[F,Cl,Br,I]",Inpharmatica,1,0
1130
+ 1129,7,Filter26_alkyl_halide,"AA[CH2][F,Cl,Br,I,$(OS(=O)(=O)*)]",Inpharmatica,1,0
1131
+ 1130,7,Filter27_anhydride,"*[C,S](=O)O[C,S](=O)*",Inpharmatica,1,0
1132
+ 1131,7,Filter28_halo_pyrimidine,"c1nc(ncc1)[Br,I]",Inpharmatica,1,0
1133
+ 1132,7,Filter29_thioester,"CC(=[OX1,SX1,NH])[SX2][*,#1]",Inpharmatica,1,0
1134
+ 1133,7,Filter30_beta_halo_carbonyl,"[#6,#1]C(=O)CC[Br,I]",Inpharmatica,1,0
1135
+ 1134,7,Filter31_so_bond,"[*,#1][SX2R0]O[*,#1]",Inpharmatica,1,0
1136
+ 1135,7,Filter32_oo_bond,"[*,#1][OR0]O[*,#1]",Inpharmatica,1,0
1137
+ 1136,7,Filter33_c10_alkyl,[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2],Inpharmatica,1,0
1138
+ 1137,7,Filter34_isotope,"[2#1,3#1,13C,14C,15N,125I,23F,22Na,32P,33P,35S,45Ca,57Co,103Ru,141Ce]",Inpharmatica,1,0
1139
+ 1138,7,Filter35_pp_bond,P-P,Inpharmatica,1,0
1140
+ 1139,7,Filter36_ss_double_bond,S=S,Inpharmatica,1,0
1141
+ 1140,7,Filter37_silicate,[Si]~O,Inpharmatica,1,0
1142
+ 1141,7,Filter38_aldehyde,O=[CH]*,Inpharmatica,1,0
1143
+ 1142,7,Filter39_imine,C[CR0]=[NR0][*!O],Inpharmatica,1,0
1144
+ 1143,7,Filter40_epoxide_aziridine,"C1C[N,S,O]1",Inpharmatica,1,0
1145
+ 1144,7,Filter41_12_dicarbonyl,*C(=O)C(=O)*,Inpharmatica,1,0
1146
+ 1145,7,Filter42_12_dicarbonyl_tautomer,[*!$(C[OH])]=C([OH])C(=O)*,Inpharmatica,1,0
1147
+ 1146,7,Filter43_michael_acceptor_sp1,C#CC=O,Inpharmatica,1,0
1148
+ 1147,7,Filter44_michael_acceptor2,"[#6,#1,OH0][C!$(C1(=O)C=CC(=O)C=C1)](=O)C=[C!$(C[Nv3X3,OH])]",Inpharmatica,1,0
1149
+ 1148,7,Filter45_allyl_halide2,"[Br,Cl,I][CX4]C=[C,N,P]",Inpharmatica,1,0
1150
+ 1149,7,Filter46_nhalide,"N[F,Cl,Br,I]",Inpharmatica,1,0
1151
+ 1150,7,Filter47_so2f,O=S(=O)(*)F,Inpharmatica,1,0
1152
+ 1151,7,Filter48_foso,O=S(*)OF,Inpharmatica,1,0
1153
+ 1152,7,Filter49_halogen,"[*,#1]~[F,Cl,Br,I]~[*,#1]",Inpharmatica,1,0
1154
+ 1153,7,Filter50_grignard,"C[Mg][F,Cl,Br,I]",Inpharmatica,1,0
1155
+ 1154,7,Filter51_pn3,N[PX3](N)N,Inpharmatica,1,0
1156
+ 1155,7,Filter52_NC_haloamine,"NC[F,Cl,Br,I]",Inpharmatica,1,0
1157
+ 1156,7,Filter53_para_quinones,O=C1C=CC(=O)C=C1,Inpharmatica,1,0
1158
+ 1157,7,Filter56_SS_bond,S-S,Inpharmatica,1,0
1159
+ 1158,7,Filter57_polyphenol1,Oc1cc(O)cc(O)c1,Inpharmatica,1,0
1160
+ 1159,7,Filter58_polyphenol2,Oc1c(O)cc(O)cc1,Inpharmatica,1,0
1161
+ 1160,7,Filter59_phoshorous_ylide,C=P,Inpharmatica,1,0
1162
+ 1161,7,Filter60_Acyclic_N-S,N!@[SX2],Inpharmatica,1,0
1163
+ 1162,7,Filter61_phosphor_halide_and_P_S_bond,"[#15]~[F,Cl,Br,I,#16]",Inpharmatica,1,0
1164
+ 1163,7,Filter62_oxo_thio_halide,"[O,S]~[Cl,Br,I]",Inpharmatica,1,0
1165
+ 1164,7,Filter63_polyaromatic,a1aaaa2ccc3ccccc3c12,Inpharmatica,1,0
1166
+ 1165,7,Filter64_halo_ketone_sulfone,"[#6][C,S](=[O,S])C[F,Cl,Br,I]",Inpharmatica,1,0
1167
+ 1166,7,Filter65_alkyl_sulfonate,"[#6][P,S](~[OX1])(~[OX1])O[C!H0]",Inpharmatica,1,0
1168
+ 1167,7,Filter66_c4_perfluoralkyl,C(F)(F)C(F)(F)C(F)(F)C(F)(F),Inpharmatica,1,0
1169
+ 1168,7,Filter67_S_or_O_C_triplebond_N,"[O,S]C#N",Inpharmatica,1,0
1170
+ 1169,7,Filter68_anthracene_acridine,a1aaac2cc3ccccc3cc12,Inpharmatica,1,0
1171
+ 1170,7,Filter69_thio_carbonate,"[O,S]C(=[O,S])[O,S]",Inpharmatica,1,0
1172
+ 1171,7,Filter70_AlkylCN2,*(C#N)C#N,Inpharmatica,1,0
1173
+ 1172,7,Filter71_thio_anhydride,"*C(=[O,S])[O,S]C(=[O,S])*",Inpharmatica,1,0
1174
+ 1173,7,Filter72_hydrated_di_ketone,C(=O)C([OH])[OH],Inpharmatica,1,0
1175
+ 1174,7,Filter73_thio_ketone,CC(=S)C,Inpharmatica,1,0
1176
+ 1175,7,Filter74_thiol,*[SX2H],Inpharmatica,1,0
1177
+ 1176,7,Filter75_alkyl_Br_I,"[C!H0][Br,I]",Inpharmatica,1,0
1178
+ 1177,7,Filter76_S_ester,CC(=S)O,Inpharmatica,1,0
1179
+ 1178,7,Filter77_alkyl_NO2,"[*!#7]~[#6]-,=CN(~O)(~O)",Inpharmatica,1,0
1180
+ 1179,7,Filter78_bicyclic_Imide,*~@C1C(=O)NC(=O)C(~@*)1,Inpharmatica,1,0
1181
+ 1180,7,Filter79_maleimide,[CH]1C(=O)NC(=O)[CH]=1,Inpharmatica,1,0
1182
+ 1181,7,Filter80_Thioepoxide_aziridone,"[N,S]1[C,N,S][C,N,S]1",Inpharmatica,1,0
1183
+ 1182,7,Filter81_Thiocarbamate,"S!@C(=!@[O,S])!@[#7]",Inpharmatica,1,0
1184
+ 1183,7,Filter82_pyridinium,"[c,n]1[c,n][c,n][c,n][c,n]n(C)1",Inpharmatica,1,0
1185
+ 1184,7,Filter83_per_halo_chain,"[F,Cl,Br,I]C-,=;!@C([F,Cl,Br,I])-,=;!@C([F,Cl,Br,I])",Inpharmatica,1,0
1186
+ 1185,7,Filter84_nitrogen_mustard,"[N,P,Se,S][C!H0]C[Br,Cl,I]",Inpharmatica,1,0
1187
+ 1186,7,Filter85_keto_acrylonitrile,*C(=O)C(=!@[C!H0])C#N,Inpharmatica,1,0
1188
+ 1187,7,Filter86_cyanamide,N#C[#7!$(N(C#N)=C(N)NC)],Inpharmatica,1,0
1189
+ 1188,7,Filter87_crowns,"[N,O,S]-@[#6!$(*(~@*)(~@*)~@*)]@[#6!$(*(~@*)(~@*)~@*)]-@[N,O,S]-@[#6!$(*(~@*)(~@*)~@*)]@[#6!$(*(~@*)(~@*)~@*)]-@[O,N]-@[#6!$(*(~@*)(~@*)~@*)]@[#6!$(*(~@*)(~@*)~@*)]-@[N,O,S]-@C",Inpharmatica,1,0
1190
+ 1189,7,Filter88_ene_sulfone,[C!H0]=CS(=O)(=O)*,Inpharmatica,1,0
1191
+ 1190,7,Filter89_hydroxylamine,"[*!$(C=O)]!@N!@O[*,#1]",Inpharmatica,1,0
1192
+ 1191,7,Filter90_N_double_bond_S,N=!@S,Inpharmatica,1,0
1193
+ 1192,7,Filter92_trityl,*(c1ccccc1)(c1ccccc1)(c1ccccc1),Inpharmatica,1,0
1194
+ 1193,7,Filter93_acetyl_urea,C(=O)!@N!@C(=O)[#7],Inpharmatica,1,0
1195
+ 1194,7,Filter94_2_halo_pyridine,"c1nc(ccc1)[Br,I,Cl,F]",Inpharmatica,1,0
1196
+ 1195,8,aromatic NO2,O~N(=O)-c(:*):*,LINT,2,0
1197
+ 1196,8,deuterium,[2H],LINT,2,0
1198
+ 1197,8,C13,[13#6],LINT,2,0
1199
+ 1198,8,2-chloropyridine,n1c(cccc1)Cl,LINT,2,0
1200
+ 1199,8,aniline,[NH2D1]-c(:*):*,LINT,2,0
1201
+ 1200,8,"Si,B,Se atoms","[Si,B,Se]",LINT,2,0
1202
+ 1201,8,hetero imides,[!#6]-[CH2]-N1C(=O)CCC(=O)1,LINT,2,0
1203
+ 1202,8,poly ethers,O[CH2][CH2]O-!@[CH2][CH2]O,LINT,2,0
1204
+ 1203,8,acyclic imines,"C-!@[NX2]=[C!R,#1]-C",LINT,2,0
1205
+ 1204,8,alkyl esters of S or P,"[S,P](=O)OC",LINT,2,0
1206
+ 1205,8,ugly P compounds,"P(=[O,S])[C,N]([C,N])[C,N]",LINT,2,0
1207
+ 1206,8,"acyclic N-,=N and not N bound to carbonyl or sulfone","[N;!$(N-[C,S]=*)]-,=;!@[N;!$(N-[C,S]=*)]",LINT,2,0
1208
+ 1207,8,acyclic N-C-N,N-!@[CX4]-!@N,LINT,2,0
1209
+ 1208,8,acyclic N-S,N-!@[SX2]-*,LINT,2,0
1210
+ 1209,8,mustards,"[N,S,O][CH2][CH2]-[F,Cl,Br,I]",LINT,2,0
1211
+ 1210,8,aldehyde,O=[C!H0],LINT,2,0
1212
+ 1211,8,"1,2-dicarbonyl not in ring",O=[CX3]-!@[CX3]=O,LINT,2,0
1213
+ 1212,8,"carbamate, T-boc Protected",NC(OC([CH3])([CH3])[CH3])=O,LINT,2,0
1214
+ 1213,8,"carbamate, CBZ Protected",NC(O[CH2]c1ccccc1)=O,LINT,2,0
1215
+ 1214,8,carbamate include di-substitued N,OC(=O)-!@[NX3],LINT,2,0
1216
+ 1215,8,acyl halide,"O=C-[F,Cl,Br,I]",LINT,2,0
1217
+ 1216,8,alkyl halide,"[CH2]-[Cl,Br,I]",LINT,2,0
1218
+ 1217,8,alpha halo carbonyl,"O=C-C-[F,Cl,Br,I]",LINT,2,0
1219
+ 1218,8,sufonyl halide,"S(=O)(=O)-[F,Cl,Br,I]",LINT,2,0
1220
+ 1219,8,N:C-SCH2 groups,[ND1]=C-!@[SX2]-[CH2D2],LINT,2,0
1221
+ 1220,8,26,N-C(=S)-N,LINT,2,0
1222
+ 1221,8,terminal vinyl,[CH2D1]=[CD2]-!@*,LINT,2,0
1223
+ 1222,8,28,S=P~*,LINT,2,0
1224
+ 1223,8,thio cyanates,S-C#N,LINT,2,0
1225
+ 1224,8,thiols,*-[S!H0],LINT,2,0
1226
+ 1225,8,thionyl,[Sv4](=O)(-!@[!#1])-!@[!#1],LINT,2,0
1227
+ 1226,8,n-haloamines,"N-[F,Cl,Br,I]",LINT,2,0
1228
+ 1227,8,N-C-Hal or cyano methyl,"N-C-[F,Cl,Br,I,$(C#N)]",LINT,2,0
1229
+ 1228,8,alpha beta-unsaturated ketones; center of Michael reactivity,"[$(C#N),$(N(~O)~O),$(C=O),$(S(=O)=O),$(C(F)(F)F),Cl][C!H0]=[C!H0]",LINT,2,0
1230
+ 1229,8,aliphatic ketone not ring and not di-carbonyl,[C;!$(C=*)][C!R](=O)[CH2D2],LINT,2,0
1231
+ 1230,8,"aliphatic ester, not lactones",C[C!R](=O)[O!R][CH2D2],LINT,2,0
1232
+ 1231,8,"long aliphatic chain, 6+",[CH2][CH2][CH2]-!@[CH2][CH2][CH2],LINT,2,0
1233
+ 1232,8,quinones,"O=[#6]1[#6]:,=[#6][#6](=O)[#6]:,=[#6]1",LINT,2,0
1234
+ 1233,8,acyclic C=C-O,C=C-!@O-*,LINT,2,0
1235
+ 1234,8,acyclic C=N-H,[NH1X2]=[C!R;!$(C(-N)(=[NH1])-N)],LINT,2,0
1236
+ 1235,8,acyclic NO not nitro,O-!@[N;!$(N(=O)=O);!$([N+](=O)[O-])],LINT,2,0
1237
+ 1236,8,42,S-S,LINT,2,0
1238
+ 1237,8,43,O~O,LINT,2,0
1239
+ 1238,8,thioester,C-C(=O)[SD2],LINT,2,0
1240
+ 1239,8,aziridine-like N in 3-membered ring,N~1~*~*1,LINT,2,0
1241
+ 1240,8,epoxides,O~1C~*1,LINT,2,0
1242
+ 1241,8,aryl iodide,I-c:*,LINT,2,0
1243
+ 1242,8,aryl bromide,Br-c:*,LINT,2,0
1244
+ 1243,8,multiple aromatic rings,a1aaa2a(a1)aaa(a2):a,LINT,2,0
1245
+ 1244,8,multiple aromatic rings,"[!#1]-,:1-:a2a(-:[!#1]:3:a1aaaa3)aaaa2",LINT,2,0
1246
+ 1245,8,S/PO3 groups,"[P,S](~O)(~O)~O",LINT,2,0
1247
+ 1246,8,adamantyl,C12CC3CC(C1)CC(C2)C3,LINT,2,0
1248
+ 1247,8,too many cyano Groups (>1),C#N.C#N,LINT,2,0
1249
+ 1248,8,too many COOH groups (>1),[CX3](=O)[OH1].[CX3](=O)[OH1],LINT,2,0
1250
+ 1249,8,amino acid,[NH2][CX4]C(=O)O,LINT,2,0
1251
+ 1250,8,chlorates,Cl~O,LINT,2,0
1252
+ 1251,8,high halogen content (>3),"[F,Cl,Br,I].[F,Cl,Br,I].[F,Cl,Br,I].[F,Cl,Br,I]",LINT,2,0