opentox-client 0.0.1pre

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@@ -0,0 +1,1067 @@
1
+ SMILES, Rodent carcinogenicity
2
+ C12(C(=C(/N=N/C3=C(C4=C(C(=C3)S(=O)(=O)[O-])C=CC=C4)O)C=CC=1S(=O)(=O)[O-])C=CC=C2).[Na+].[Na+], 0
3
+ O=C(C2=CC=CC=C2)S\C(CCOC(C3=CC=CC=C3)=O)=C(C)/N(C=O)CC1=CN=C(C)N=C1N.Cl, 0
4
+ O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NN2CCCCCC2, 0
5
+ OC1=CC=C2C(=C1/N=N/C3=C(C=C(C=C3)C)[N+](=O)[O-])C=CC=C2, 1
6
+ BrC(CCl)CBr, 1
7
+ NC(=S)NNC(=S)N, 0
8
+ O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NCCCC, 0
9
+ [O-][N+](=O)C1=CC=CC(=C1)NC(=O)C2=CC3=CC=CC=C3C(=C2O)/N=N/C4=CC(=CC=C4OC)[N+]([O-])=O, 0
10
+ O[C@@H]([C@@H](O)[C@H](O)CBr)[C@@H](O)CBr, 1
11
+ C12(C(=CC(=C(C=1/N=N/C3=C(C=C(C=C3)C)C)O)S(=O)(=O)[O-])C=C(C=C2)S(=O)(=O)[O-]).[Na+].[Na+], 1
12
+ BrCCBr, 1
13
+ ClC1/C=C\C2C1C3(Cl)C(/Cl)=C(/Cl)C2(Cl)C3(Cl)Cl, 1
14
+ ClC(C(C)=C2)=CC(S(=O)([O-])=O)=C2/N=N/C1=C3C(C=CC=C3)=CC=C1O.ClC(C(C)=C5)=CC(S(=O)([O-])=O)=C5/N=N/C4=C6C(C=CC=C6)=CC=C4O.[Ba+2], 1
15
+ O[C@H]([C@H](O)CBr)[C@H](O)[C@H](O)CBr, 1
16
+ C(CCCCCCCC)CCCNC(N)=N.CC(=O)O, 0
17
+ CC1=CC=CC=C1, 1
18
+ C1(=CC(=C2C(=C1)N=CC=C2)Br)Br, 0
19
+ C1CCCNCCC1, 0
20
+ O=C(N(CCCC)N=O)NCCCC, 1
21
+ [Na+].C1(=CC=C2C(=C1S([O-])(=O)=O)C=CC=C2)/N=N/C3=C(C=CC4=C3C=CC=C4)O, 0
22
+ CC(=O)O[Sn](OC(=O)C)(CCCC)CCCC, 0
23
+ CC1=CC(C)=C(/N=N/C2=C(C(S([O-])(=O)=O)=CC3=C2C=CC(S([O-])(=O)=O)=C3)O)C=C1C.[Na+].[Na+], 1
24
+ ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl, 1
25
+ NC1=CC=CC(C)=C1.[H]Cl, 1
26
+ C1=C(Cl)C=C3C(=C1)N(CCO)C(=O)C(O)N=C3C2=CC=CC=C2F, 0
27
+ Cl\C(Cl)=C(Cl)/C(Cl)=C(Cl)\Cl, 1
28
+ S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OCC)OCC, 0
29
+ C1(=CC=C(N)C=C1)C.[H]Cl, 1
30
+ [O-]C1=C(I)C=C(C(C2=C(C([O-])=O)C=CC=C2)=C3C=C(C(C(I)=C3O4)=O)I)C4=C1I.[Na+].[Na+], 0
31
+ C(CC(=O)O)C(=O)O.C(OCCN(C)C)(C)(C1=CC=CC=C1)C2=CC=CC=N2, 1
32
+ Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl, 1
33
+ CC(C)(O)CC[C@@H](O)[C@@H](C)[C@H]2CC[C@@]1(O)C/3=C/C(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]\3CC[C@@]12C, 1
34
+ Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl, 1
35
+ N12([C@@H]([C@@H](C1=O)NC(COC3=CC=CC=C3)=O)SC([C@@H]2C(=O)[O-])(C)C).[K+], 0
36
+ ClCC/C(C2=CC=CC=C2)=C(C3=CC=CC=C3)/C1=CC=C(C=C1)OCCN(C)C.OC(C(O)=O)(CC(O)=O)CC(O)=O, 0
37
+ [Na+].[O-]S(=O)(=O)c4ccc(c1c3cc(C)c(cc3[o+]c2cc(c(C)cc12)N(CC)CC)N(CC)CC)c(c4)S([O-])(=O)=O, 0
38
+ Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl, 1
39
+ ClC1=C(C(=C(C(=C1OC)Cl)Cl)Cl)Cl, 1
40
+ C1(=C(C=C(N)C=C1)[N+](=O)[O-])NCCO, 0
41
+ ClC(C(Cl)Cl)(Cl)Cl, 1
42
+ O=CC(\Cl)=C(\Cl)C(O)=O, 0
43
+ O=C(C4=CC(OC)=C(OC)C(OC)=C4)O[C@@H]1C[C@@]3([H])[C@@](C[C@](N5C3)([H])C2=C(CC5)C(C=C6)=C(C=C6OC)N2)([H])[C@H]([C@](OC)=O)[C@H]1OC, 1
44
+ C1(C(=CC=C(C=1)NC(C(C)=C)=O)Cl)Cl, 0
45
+ C([O-])(=O)CN(CC(=O)O)CCN(CC([O-])=O)CC([O-])=O.[Na+].[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H], 0
46
+ ClC1(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl, 0
47
+ OC1=CC(=CC=C1)O, 0
48
+ OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl, 1
49
+ O=C1C2=C(C=CC=C2)C(=O)C(=C1Cl)Cl, 0
50
+ ClC(C(Cl)(Cl)Cl)(Cl)Cl, 1
51
+ CC1(C(=C(CCC1)C)C=CC(=CC=CC(=CC(=O)O)C)C)C, 0
52
+ OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl, 1
53
+ O=[N+](C1=CC(=C(C(=C1)Cl)N)Cl)[O-], 0
54
+ OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl, 1
55
+ NC1=C(C=C(C=C1Cl)N)Cl, 1
56
+ OC(=O)C(Cl)Cl, 1
57
+ OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl, 0
58
+ CC1(C(=C(CCC1)C)C=CC(=CC=CC(=CCOC(=O)C)C)C)C, 1
59
+ ClC#CCl, 1
60
+ C12C(C3C(CC1C3)NC(N(C)C)=O)CCC2, 0
61
+ NC1=C2C(=NC(=N1)N)N=C(C(=N2)C3=CC=CC=C3)N, 1
62
+ CC1(C(=C(CCC1)C)C=CC(=CC=CC(=CCOC(=O)CCCCCCCCCCCCCCC)C)C)C, 0
63
+ C1N2CN3CN(C2)CN1C3, 0
64
+ BrC(Br)Br, 1
65
+ CCCC/C=N/N(C=O)C, 1
66
+ Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45, 0
67
+ N1=C(N=C(N(CO)CO)N=C1N(CO)CO)N(CO)CO, 1
68
+ O=C(OCC)C4=C(C=CC=C4)C(C(C=C(C)C(NCC)=C3)=C3O1)=C(C=C2C)C1=C/C2=N/CC.Cl, 0
69
+ ClC1=C(C=CC=C1)Cl, 0
70
+ FC(C(F)Cl)(OC(F)F)F, 0
71
+ [O-][N+](=O)C1=C(Cl)C(=C(Cl)C(=C1)[N+]([O-])=O)Cl, 0
72
+ CCCCCNN.[H]Cl, 1
73
+ ClC1=CC=C(C=C1)Cl, 1
74
+ CCCCC/C=N/N(C=O)C, 1
75
+ C(C(F)(Cl)Cl)(F)(F)Cl, 0
76
+ O=C(CN=C2C3=CC=CC=C3)NC1=C2N(N=C1C)CC, 1
77
+ ClC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)Cl)N, 1
78
+ ClC(C(=O)O)(Cl)Cl, 1
79
+ C1=C(C=CC(=C1)C(C2=CC=C(N)C(=C2)C)=C3C=CC(=N)C=C3)N.[H]Cl, 0
80
+ OC(=O)\C=C/C(O)=O.C(C(C1CCCCC1)C2CCCCC2)C3CCCCN3, 0
81
+ FC(F)Cl, 0
82
+ O=S(O)(O)=O.O[C@@H]([C@H](C)NC)[C@@]1=CC=CC=C1.O[C@@H]([C@H](C)NC)[C@@]2=CC=CC=C2, 0
83
+ NC1=C(C=C(C=C1Cl)Cl)Cl, 1
84
+ C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl, 1
85
+ CN1CC[C@H]2OC(=O)C3(C[C@@H](C)[C@@](C)(O)C(=O)OC\C(=C\C1)C2=O)O[C@@H]3C, 1
86
+ ClCC1CO1, 1
87
+ O=C(N(CCCCCC)N=O)N, 1
88
+ O=C([C@](C(C=C4OC)=C(C=C4OC)OC3)([H])[C@]3([H])O2)C(C=C5)=C2C1=C5O[C@@H]([C@@](C)=C)C1, 0
89
+ CC(=O)NC1=CC=C(C=C1)OCC, 1
90
+ C([N+](C)(C)C)CCl.[Cl-], 0
91
+ ClC1=CC2=C(C=C1)OC3=C(C=CC(=C3)Cl)O2, 0
92
+ OC1=C(C=CC(=C1)O)CCCCCC, 0
93
+ OC2=CC1=C(C(O)=C2)C(C(O[C@@H]4O[C@@H]([C@H]([C@H](O)[C@H]4O)O)CO[C@H]3[C@H](O)[C@H](O)[C@H]([C@H](C)O3)O)=C(C5=CC(O)=C(C=C5)O)O1)=O.O=S(O)(O)=O, 0
94
+ CN1N(C2=CC=CC=C2)C(=O)C=C1C, 1
95
+ FC(F)(Cl)Cl, 0
96
+ ClC(CCl)Cl, 1
97
+ NC1=CC=C(/N=N/C2=CC=CC=C2)C(N)=N1.Cl, 1
98
+ FCCl, 1
99
+ CC(Cl)Cl, 0
100
+ CCC1CO1, 1
101
+ CC(Cl)(Cl)Cl, 0
102
+ O=C(O[C@@H]5CC([C@@](CC5)(C)[C@]([H])3CC4)=CC[C@@]3([H])[C@@]2([H])[C@@]4(C)[C@]([C@H](C)CCCC(C)C)([H])CC2)CC1=CC=C(N(CCCl)CCCl)C=C1, 1
103
+ ClC(Cl)Cl, 1
104
+ ClCCCl, 1
105
+ ClC(=CCl)Cl, 1
106
+ OC2=CC1=C(C(O)=C2)C(C(O[C@@H]4O[C@@H]([C@H]([C@H](O)[C@H]4O)O)CO[C@H]3[C@H](O)[C@H](O)[C@H]([C@H](C)O3)O)=C(C5=CC(O)=C(C=C5)O)O1)=O, 0
107
+ ClCOC, 1
108
+ ClC1=C(C=CC(=C1)Cl)O, 0
109
+ ClC(=CCl)Cl, 1
110
+ C12=C(C(=O)NS1(=O)=O)C=CC=C2, 0
111
+ OC1(=C(O)C(=O)O[C@H]1[C@@H](C[O-])O).[Na+], 0
112
+ C1(C=CC=CN=1)CCl.Cl, 0
113
+ FC(Cl)(Cl)Cl, 0
114
+ O=C(O[C@H](CC)[C@](O)(C)[C@H](O)[C@@H](C)C2=O)[C@H](C)[C@@H](O[C@H]3C[C@](OC)(C)[C@@H](O)[C@H](C)O3)[C@H](C)[C@H]([C@@](O)(C)C[C@H]2C)O[C@H]1[C@H](O)[C@@H]([N@H+](C)C)C[C@@H](C)O1.[O-]C(CCCCCCCCCCCCCCCCC)=O, 0
115
+ C1(=CC=CN=C1)CCl.[H]Cl, 1
116
+ O=C1N(C(=O)C2=C1C=CC=C2)SC(Cl)(Cl)Cl, 1
117
+ C1(CCNC(NC(N)=N)=N)=CC=CC=C1.[H]Cl, 0
118
+ ClC1=C(OC(C)C(O)=O)C=CC(Cl)=C1, 0
119
+ C1=C(Cl)C=C3C(=C1)N4C(CN=C3C2=CC=CC=C2)=NN=C4, 0
120
+ OC1=C(C=C(C=C1Cl)Cl)Cl, 1
121
+ C=CCC1=CC=C2C(=C1)OCO2, 1
122
+ O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC, 1
123
+ ClC1=C(C=C(C=C1)Cl)OC(C(=O)O)C, 0
124
+ ClC1=C(C=C(C(=C1)Cl)Cl)OC(C(=O)O)C, 0
125
+ C1(C2=CC=CC=C2)(C(NC(=NC1=O)[O-])=O)CC.[Na+], 1
126
+ O=S(=O)(C1=CC=C(C=C1)Cl)OC2=CC=C(C=C2)Cl, 0
127
+ ClC1=C(C=CC(=C1)Cl)OCC(=O)O, 0
128
+ ClCCN(CCCl)C1=CC=C(CC(OC3=CC=C(C4=C3)[C@]2([H])[C@](CC4)([H])[C@@](CC[C@@H]5OC(CC6=CC=C(N(CCCl)CCCl)C=C6)=O)([H])[C@]5(C)CC2)=O)C=C1, 1
129
+ ClC1=C(C=C(C(=C1)Cl)Cl)OCC(=O)O, 0
130
+ C3=CC=CC(NS(=O)(=O)C2=CC=C(N=NC1=CC=C(O)C(C(O)=O)=C1)C=C2)=N3, 1
131
+ OC1=CC=CC=C1, 0
132
+ O=C(N(C)C)NC1=CC=C(C=C1)Cl, 1
133
+ ClC1=C(C=CC(=C1)Cl)OCC(=O)OCCCC, 0
134
+ O=C1OC(C2=C1C=CC=C2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O, 1
135
+ ClC4=C(C=CC=C4)C2=NC(C)C1=NN=C(C)N1C3=C2C=C(CCC5=CC=C(CC(C)C)C=C5)S3, 0
136
+ O=C([C@H](CO)[C@]2=CC=CC=C2)O[C@@H]1C[C@H](N4C)[C@@H](O3)[C@@H]3[C@@H]4C1.Br.O.O.O, 0
137
+ N1C2=C(C=CC=C2)SC3=CC=CC=C13, 0
138
+ C(N)(=O)OC(C#C)(C1C=CC=CC=1)C2C=CC(=CC=2)Cl, 1
139
+ ClC1=CC(=CC=C1OCC(=O)OC(C)C)Cl, 0
140
+ ClCCN(C(COC2=CC=CC=C2)C)CC1=CC=CC=C1.Cl, 1
141
+ ClC1=CC(=C(C=C1SC2=CC=C(C=C2)Cl)Cl)Cl, 0
142
+ ClC1=C(C=CC(=C1)NC(=O)N(C)C)Cl, 0
143
+ ClCC(Cl)CCl, 1
144
+ ClC([N+](=O)[O-])(Cl)Cl, 0
145
+ ClC1=C(C=CC(=C1)Cl)OS(=O)(=O)C2=CC=CC=C2, 0
146
+ NC(CCSCC)C(=O)O, 1
147
+ S=C=NC1=CC=CC=C1, 0
148
+ C=C(Cl)C=C, 1
149
+ CC(Cl)CCl, 1
150
+ OCCN(CCO)CCO, 1
151
+ O=P(OC=C(Cl)Cl)(OC)OC, 1
152
+ [O-][N+](C1=CC=C(C2=CSC(NC(C(F)(F)F)=O)=N2)O1)=O, 1
153
+ O=C1N(C2=CC=CC=C2)N=C(C1)C, 0
154
+ ClC1=C(C(=C(C(=C1C#N)Cl)Cl)Cl)C#N, 1
155
+ O=[N+](C1=C(C(=CC(=C1)C(F)(F)F)[N+](=O)[O-])N(CCC)CCC)[O-], 1
156
+ S=C(S[Se](SC(=S)N(C)C)(SC(=S)N(C)C)SC(=S)N(C)C)N(C)C, 0
157
+ C1=C2C(=CC=C1NC3=CC=CC=C3)C=CC=C2, 0
158
+ CC1=CC(NC2=C1C=C(C=C2)OCC)(C)C, 0
159
+ NC1(=CC=C(C=C1)NC2=CC=CC=C2).[H]Cl, 0
160
+ O=NN(C)CCCCCCCCCCCC, 1
161
+ S=C(NC1CCCCC1)NC1CCCCC1, 0
162
+ O=C(OCC)C=C, 1
163
+ O=C(C(C)=C2C)C(C(CCCCCC(O)=O)C1=CC=CC=C1)=C(C)C2=O, 0
164
+ [Se]=S, 1
165
+ OC(=O)CCCC\C=C(\c1cccnc1)c2ccccc2, 0
166
+ O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)N(CCCl)N=O, 1
167
+ C13CC(C4C3O4)C2C1C5C(O5)C2, 0
168
+ CCO, 1
169
+ CC1=CC(=C(C=C1C)N)C, 1
170
+ NC(=S)NC1=CC=CC=C1, 0
171
+ C[N+](CCC(C1=CC=C(C=C1)Cl)C2=NC=CC=C2)C.C(\C(=C(/C(=O)[O-])[H])[H])(=O)O, 0
172
+ Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45, 1
173
+ [O-]\[N+](CC)=N/CC, 1
174
+ C1=C(C(=CC(=C1N)C)C)C.[H]Cl, 1
175
+ OC1=CC2=C(C=C1)OCO2, 1
176
+ OC1=CC=C2C(=C1/N=N/C3=CC=CC=C3)C=CC=C2, 1
177
+ C1=CC=CC(=C1)CCN(C)N=O, 1
178
+ O=S(=O)(C1=CC=C(C=C1)Cl)NC(=O)NCCC, 0
179
+ ClC6C4(Cl)C3C1C5C(C3C2OC12)C4(Cl)C(Cl)(Cl)C56Cl, 0
180
+ [O-]\[N+](CC)=N/C, 1
181
+ ClC1=NC(=NC(=N1)NCC)NCC, 0
182
+ O=C1N(C2=CC=CC=C2)N(C3=CC=CC=C3)C(=O)C1CCCC, 1
183
+ N(CCCCCCCCCCCCCC)(C)N=O, 1
184
+ C(O)(=O)[O-].[Na+], 0
185
+ NC1=CC(=CC=C1)N, 0
186
+ N(CCCCCCCCCC)(C)N=O, 1
187
+ OCC1=C(C(=C(C(=C1)/N=N/C2=C3C=CC=CC3=C(C=C2)S(=O)(=O)[O-])O)/N=N/C4=C5C=CC=CC5=C(C=C4)S(=O)(=O)[O-])O.[Na+].[Na+], 0
188
+ NC1=CC=C(C=C1)N, 0
189
+ CN(C(=O)N)N=O, 1
190
+ C([N+](C)(C)C)CO.[Cl-], 0
191
+ ClC(C(C1=CC=C(C=C1)CC)C2=CC=C(C=C2)CC)Cl, 0
192
+ C1(=C(C=CC=C1N)N).[H]Cl.[H]Cl, 0
193
+ C1N(C(OC1)=O)N=O, 1
194
+ S=P(OC1=NC(=C(C=C1Cl)Cl)Cl)(OCC)OCC, 0
195
+ C1(SC2=C(C(=CC(=C2)Cl)Cl)[O-])(=C(C(=CC(=C1)Cl)Cl)[O-]).[Na+].[Na+], 0
196
+ O=C(C)CN(N=O)CCO, 1
197
+ CC(=O)[O-].[O-]C(=O)C.[O-]C(=O)C.[Cr+3], 0
198
+ .[Na+].[Cl-], 0
199
+ N(N)(CC)C=O, 1
200
+ O=C1C2=C(C=CC=C2O)C(=O)C3=CC=CC(=C13)O, 1
201
+ [Na+].[O-]Cl=O, 0
202
+ C1(=C(C=CC=C1)N)N.[H]Cl.[H]Cl, 1
203
+ CC1(C2=CC=CC=C2)C(O1)C(=O)OCC, 0
204
+ C1(CSCCNC(NC)=NC#N)=C(C)NC=N1, 0
205
+ O=C([O-])C(C(/C(CC([O-])=O)=C([C@@H](CCC([O-])=O)[C@@H]5C)\N=C5/C=C4\[N-]\C(C(C=C)=C4C)=C3)=N2)=C(C)/C2=C/C1=C(CC)C(C)=C/3[N-]1.[Na+].[Na+].[Na+].[Cu+2], 0
206
+ C1(=CC(=CC=C1N)N).[H]Cl.[H]Cl, 0
207
+ N=C(N(CC)N=O)N[N+]([O-])=O, 1
208
+ C1([C@H](CNC)O)(=CC(=CC=C1)O).[H]Cl, 0
209
+ O=C(C(O)(C2=CC=CC=C2)C1CCCCC1)OC(C)(C)C#CCN(CC)CC.O.Cl, 0
210
+ NC(=O)N(CC)N=O, 1
211
+ O=NN(CC=C1)CC1, 1
212
+ O.[Na+].O.O.CCN(CC)C([S-])=S, 0
213
+ S=C(S[Te](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC)N(CC)CC, 0
214
+ N(CC(F)(F)F)(CC)N=O, 1
215
+ Cl[O-].[Na+], 0
216
+ C1(=CC=CC=C1)CCNN.S(O)(O)(=O)=O, 1
217
+ ClC1(C(C2=CC=C(C=C2)OC(C(=O)O)(C)C)C1)Cl, 1
218
+ OC(=O)C=CC=CC, 0
219
+ O(C1=CC=CC=C1)CC2CO2, 1
220
+ OCCBr, 1
221
+ CCC1=CC=CC=C1, 1
222
+ C1C(N(C(CN1N=O)C)C)C, 1
223
+ OC(CNC(C)C)C1=CC=C(NS(=O)(C)=O)C=C1.[H]Cl, 0
224
+ OC2=CC=C(C=C2)/C(CC)=C(CC)/C1=CC=C(O)C=C1, 1
225
+ C(CO)O, 0
226
+ N(CC(CO)O)(CC=C)N=O, 1
227
+ [O-]C12[C@@H](CC[N+](C)1CC=C2COC([C@](OC(C)=O)(C)[C@@H](C)\C=C3C=C)=O)OC/3=O, 1
228
+ S=C(NCC)NCC, 1
229
+ N(CC(C)O)(CC=C)N=O, 1
230
+ NNC1=CC=CC=C1.[H]Cl, 1
231
+ C=CC=C, 1
232
+ NC(CCCN)(C(=O)O)C(F)F, 0
233
+ C1CN1, 1
234
+ N(CC(C)=O)(CC=C)N=O, 1
235
+ CC(CC1=CC=CC=C1)NN.[H]Cl, 0
236
+ CC(C)(C)O, 1
237
+ CC(OC1=CC=C(C=C1)Cl)(C(=O)OCC)C, 1
238
+ O=CNNC=O, 1
239
+ N(CC=C)(CCO)N=O, 1
240
+ O=C1C2=C(C=C3C(=C2OC4=CC=CC(=C14)O)C5C(O3)OC=C5)OC, 1
241
+ O=C1N2CC3=CC=CC=C3C(=O)N2CC4C=CC=CC1=4, 1
242
+ O=C(N(CCCCC)N=O)OCC, 1
243
+ O=[C@](O[C@H](O[C@H](CO)[C@H]1O)[C@H](O)[C@H]1O)[C@@]5(C)[C@](CC3)([H])[C@](CCC5)(C)[C@@](CC4)([H])[C@@](C2)3C[C@]4(O[C@H]6[C@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O7)[C@@H](O)[C@H](O)[C@@H](CO)O6)[C@@]2=C, 0
244
+ CCCCCl, 0
245
+ OCCN.O=C(C1=C(C=CC(=C1)Cl)O)NC2=CC=C(C=C2Cl)[N+](=O)[O-], 0
246
+ N(N1CCCCC1C2=CC=CN=C2)=O, 1
247
+ [C@@H]1(NC(N(N=O)C)=O)[C@H]([C@H](O)[C@H](O[C@@H]1O)CO)O, 1
248
+ CC(=O)O[Hg]C1=CC=CC=C1, 0
249
+ OC1=C(C=C(C=C1C(CC)C)[N+](=O)[O-])[N+](=O)[O-], 0
250
+ O=S([N-]C1=O)(OC(C)=C1)=O.[K+], 0
251
+ Cl[C@@]1(C(C)2C)C(Cl)(Cl)C(Cl)([C@](Cl)(C2=C)C1Cl)Cl, 1
252
+ C1=C(C=CC=C1OCC2CO2)OCC3CO3, 1
253
+ N(N)(CCCC)C=O, 1
254
+ C=CC1=CC=CC=C1, 1
255
+ OC1=CC=C(C=C1)C2=CC=CC=C2, 0
256
+ C(C1=CC=C(C=C1)O)(=O)OCCCC, 0
257
+ [Na+].[O-]C1=C(C=CC=C1)C2=CC=CC=C2, 1
258
+ O.O.O.O.[Co+2].O.O.O.[O-]S([O-])(=O)=O, 1
259
+ O=NN(CC(C)O)CC(C)O, 1
260
+ N#[N+]C1=CC=CC=C1.O=S([O-])(O)=O, 1
261
+ C1C(C2=CC=CC=C2)O1, 1
262
+ N1(=C2C(=CC(=C1)C3=CC=CC=C3)N(C(=N2)N)C).[H]Cl, 1
263
+ O[C@@H]1C2[C@@]34C5=C(C=CC(=C5O2)OC)CC(C3C=C1)N(C)CC4, 0
264
+ O=NN(CC(=O)C)CC(=O)C, 1
265
+ O=C1OC(=O)CC1, 0
266
+ O=C1OC2=C(C=CC=C2)CC1, 1
267
+ N(N(CC(F)(F)F)CC(F)(F)F)=O, 0
268
+ CCCCOCCO, 1
269
+ N(CCCCO)(CCCC)N=O, 1
270
+ O[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O)O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O, 0
271
+ OC1=CC(C2=NC(N(C(C)C)C3=C2C=CC(C)=C3)=O)=CC=C1, 0
272
+ CCCC1=CC2=C(C=C1)OCO2, 1
273
+ O=NN(C)C2=NC1=CC=C(Cl)C=C1C(C3=CC=CC=C3)=[N+]([O-])C2, 0
274
+ OC1=C(C=C(C=C1C(C)(C)C)CO)C(C)(C)C, 0
275
+ S=C(N(CC)CC)SCC(=C)Cl, 1
276
+ P, 0
277
+ O=NN(/C(=N\C#N)NCCSCC1=C(N=CN1)C)C, 0
278
+ C[C@@H]3O[C@]1(CS3)C2CCN(CC2)C1.C[C@@H]6O[C@]4(CS6)C5CCN(CC5)C4.O.Cl.Cl, 0
279
+ NC(=O)C1=C(C=CC=C1)C(=O)N, 0
280
+ C1(=C(C=CC(=C1)[C@H](CN[C@@H](CCC2=CC=CC=C2)C)O)O)C(N)=O.[H]Cl, 0
281
+ O=NN(CCCC)CCCC, 1
282
+ CC(=C)CCl, 1
283
+ S=C([S-])N(C)C.[S-]C(N(C)C)=S.[Cu+2], 0
284
+ O=C1C2=C(C=CC=C2)C(=O)O1, 0
285
+ O=NN(CCO)CCO, 1
286
+ C=C(Cl)C=C, 0
287
+ O=C(N(CCCC)N=O)N, 1
288
+ N1=CC=CC2=CC=CC(=C12)O[Cu]OC3=CC=CC4=CC=CN=C34, 0
289
+ O=S(=O)(C1=CC=C(C=C1)N)NC2=NC(=CC(=N2)C)C, 1
290
+ S=P(SCC(=O)NC)(OC)OC, 0
291
+ CCN(CC)N=O, 1
292
+ CC(=O)NN, 1
293
+ CC1=C(Cl)C(=O)OC2=C1C=CC(=C2)OP(=S)(OCC)OCC, 0
294
+ CN(N=O)C, 1
295
+ OC(=O)CCl, 0
296
+ OC1=C(C=C(C=C1C(C)(C)C)C)C(C)(C)C, 1
297
+ O=C1OC2=C(C=CC=C2)C=C1, 1
298
+ C2=C(N)C=CC(S(=O)(=O)NC1ON=C(C)C=1C)=C2, 0
299
+ ClC1=C(Cl)N=C(C(O)=O)C(Cl)=C1N, 0
300
+ NN(CCCC)CCCC, 1
301
+ COC1=CC(=C(C=C1)N)C, 1
302
+ [O-]S(S(=O)[O-])(=O)=O.[K+].[K+], 0
303
+ OC(CN(C1=CC=C(N=N1)NN)C)C.Cl.Cl, 0
304
+ O=C/C=C/C1=CC=CC=C1, 0
305
+ O[As](O)(C)=O, 0
306
+ CC1CC(OC(O1)C)OC(=O)C, 1
307
+ Cl.CCCCNN, 1
308
+ O=S1(=O)CC=CC1, 0
309
+ c1(n(cnc1)C)C[C@@H]2[C@@H](C(=O)OC2)CC, 0
310
+ [Na+].[O-]C(=O)[C@@H](N)CC(O)=O, 0
311
+ CC1CC(OC(O1)C)OC(=O)C, 0
312
+ N(NCCCC)CCCC.Cl.Cl, 1
313
+ O=NN(C1=CC=CC=C1)C2=CC=CC=C2, 1
314
+ C\1=C/C(O[C@@H](C/C=C/C=C/C=C/C=C/[C@@H](C[C@@H]3O[C@](C[C@H](C[C@H]2O[C@H]/12)O)(C[C@@H]([C@H]3C(O)=O)O)O)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@@H]4O)N)O)C)C)=O, 0
315
+ NC1=CC(=CC=C1OC)C, 1
316
+ NC1=CC=C(/C=C/C2=CC(OC)=CC=C2OC)C=C1, 1
317
+ N(C1C=CC(=CC=1)N=O)C2=CC=CC=C2, 1
318
+ OC(=O)CCC(=O)OCC2(CCCC)C(=O)N(c1ccccc1)N(C2=O)c3ccccc3, 0
319
+ C1CNCCN1, 0
320
+ O=C(NC2=C(Cl)C=NC=C2Cl)C1=CC(OC3CCCC3)=C(OC)C=C1, 1
321
+ C1(=CC(=CC=C1N)OC)OC.[H]Cl, 0
322
+ O=NN(CCC)CCC, 1
323
+ CC(C)C(O)(C(C)O)C(=O)OC\C1=C\CN2CC[C@@H](OC(=O)C(\C)=C\C)[C@@H]12, 1
324
+ C1CCNCC1, 0
325
+ [Na+].O=C([O-])[C@@H](N)CCC(O)=O, 0
326
+ CC(C)(C)c1cc(O)ccc1O, 0
327
+ [N+].C1(N(N=O)[O-])=CC=CC=C1, 1
328
+ COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)OC)N=C=O, 1
329
+ O=C3[C@@]2(C)CC[C@]1([H])[C@](CC[C@H](OS(=O)(O)=O)C4)(C)C4=CC[C@]([H])1[C@@]([H])2CC3, 0
330
+ CC(C)CC(=O)O[C@H]1C[C@]2(COC(C)=O)[C@@]4(C)[C@H](OC(C)=O)[C@@H](O)[C@@H](O[C@@H]2/C=C1/C)[C@]34CO3, 1
331
+ CCCC1=CC2=C(C=C1COCCOCCOCCCC)OCO2, 1
332
+ C(CCC(=O)O)([O-])=O.[Na+], 0
333
+ [Ca+2].[N-2]C#N, 0
334
+ NC1=CC=C(C2=CC=C(N)C(OC)=C2)C=C1OC.Cl.Cl, 1
335
+ O=NN(CCCCCC1)CCCCCC1, 1
336
+ ClC(=C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC, 0
337
+ CCCC1=CC2=C(C=C1COCCOCCOCCCC)OCO2, 0
338
+ NC(=O)NCCCC, 0
339
+ NC(=N)NC#N, 0
340
+ C1=CC=CC=C1C(O)C(N(C)N=O)C, 1
341
+ S(=O)(=O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2, 0
342
+ O=[N+]([O-])C3=CC=C(O3)/C=N/N1C(O[C@@H](CN2CCOCC2)C1)=O.Cl, 1
343
+ C1(NS(=O)(=O)[O-])CCCCC1.[Na+], 1
344
+ CN(CC)N=O, 1
345
+ CCN(CC)C(=O)C1=CC=CC(C)=C1, 0
346
+ Cl.CC3CCCC(C)N3CCCC(O)(c1ccccc1)c2ccccn2, 0
347
+ O=C1CCCO1, 0
348
+ O=C(N(CC)N=O)OCC, 1
349
+ [Cd+2].[O-]C(C)=O.[O-]C(C)=O, 0
350
+ N=C\2/N=C3/O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1N3/C=C/2, 0
351
+ CC(C(O)=O)(OC1=CC=C(C=C1)C2CCCC3=C2C=CC=C3)C, 1
352
+ [Cl-].[Cd+2].[Cl-], 1
353
+ O[C@@H]8[C@@H](O)[C@@H]1O[C@H](CO)[C@H]8O[C@H]7O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O1)[C@H](O)[C@H]2O)[C@H](O)[C@H]3O)[C@H](O)[C@H]4O)[C@H](O)[C@H]5O)[C, 0
354
+ O=NN1CCCCCCC1, 1
355
+ O=C1C2=C(N=C(C=C2)C)N(C=C1C(=O)O)CC, 1
356
+ [Cd+2].[Cl-].[Cl-].[H]O[H], 0
357
+ O=C1CCCCC1, 0
358
+ O(CC1(C)C)C1=O, 1
359
+ C1=C2C(=CC=C1)C=CC=C2, 1
360
+ O=C(C)NCCSP(=S)(OC)OC, 0
361
+ N(C([S-])=S)(CC)CC.[S-]C(N(CC)CC)=S.[Cd+2], 0
362
+ NC(=O)CC1=C2C(=CC=C1)C=CC=C2, 0
363
+ O=S(=O)([O-])[O-].[Cd+2], 1
364
+ O=NN1CCCCCC1, 1
365
+ N1=C(SNC2CCCCC2)SC3=C1C=CC=C3, 0
366
+ C1(NC(CN1N=O)=O)=O, 1
367
+ OC(=O)CC1=C2C(=CC=C1)C=CC=C2, 0
368
+ C1(CCCCC1)N.[H]Cl, 0
369
+ O=P(H)(OC)OC, 1
370
+ O=[C@]([C@@H]1C[C@@H](O)CN1N=O)O, 0
371
+ [Cd+2].[Cd+2].[Cd+2].[O-]S(=O)(=O)[O-].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.O.O.O.O.O.O.O.O, 0
372
+ C1(CCCCC1[N+]).O=S(=O)([O-])O, 0
373
+ N(N(CC(O)=O)CC(O)=O)=O, 0
374
+ O=C1c2c(O)cc(C)cc2C(=O)c3cc(O)cc(O)c13, 0
375
+ NC1=C2C(=CC=C1)C(=CC=C2)N, 1
376
+ OC1=C(C=CC(=C1)/C=C/C(=O)O)O, 1
377
+ P(=O)(OC)(OC)N1CCOCC1, 1
378
+ N(CC(CO)O)(C)N=O, 1
379
+ C1=C(CO)OC=C1, 1
380
+ C12C(=CC=CC=1NCCN)C=CC=C2.[H]Cl.[H]Cl, 0
381
+ C(O)(=O)[O-].[K+], 1
382
+ O=C1C2=C(N=CN2C)N(C(=O)N1C)C, 0
383
+ ClCCN(CCCl)[P]1(=O)NCCCO1, 1
384
+ C1(=CC(=NC(=N1)C2=CC=C(O2)[N+]([O-])=O)C)C, 1
385
+ CN(CCO)N=O, 1
386
+ O=CCCCC=O, 0
387
+ C1=C2C(=CC=C1NC3=CC=C(C=C3)NC4=CC=C5C(=C4)C=CC=C5)C=CC=C2, 0
388
+ .[K+].[Cl-], 0
389
+ C[C@H](C\C=C\C)[C@@H](O)[C@@H]1N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC1=O)C(C)C, 0
390
+ N(N(CCCO)C)=O, 1
391
+ NC(=S)NC1=C2C(=CC=C1)C=CC=C2, 0
392
+ CC(C)NCC(O)COc1ccc(cc1)NC(C)=O, 0
393
+ O=[As](O)(O)[O-].[Na+], 0
394
+ O=C1[C@H]3[C@H](C3)[C@@]([C@]4([H])[C@@]([C@@]5([H])[C@]([C@@](CC5)(OC(C)=O)[C@@](C)=O)(C)CC4)([H])C=C2Cl)(C)C2=C1, 1
395
+ O=C(C1=CC=C(C=C1)C(=O)OC)OC, 0
396
+ CC(O)CN(C)N=O, 1
397
+ [As]21O[As]3O[As](O1)O[As](O2)O3, 0
398
+ O=C(O)[C@H](CS)N.Cl, 0
399
+ CN(C)C(C)=O, 0
400
+ CN(CC(C)=O)N=O, 1
401
+ [Na+].[As](=O)[O-], 0
402
+ C(C(C)O)(O[Ca]OC(C(C)O)=O)=O, 0
403
+ O=C(/C=C(C(C1=CC=C(C=C1)OC)=O)/Br)[O-].[Na+], 1
404
+ O=NN(C)CCOS(C1=CC=C(C)C=C1)(=O)=O, 1
405
+ NC1=CC2=C(C=CC=C2)C=C1, 1
406
+ O.O=C(Nc3cccc1c3O/C(=C\C1=O)C2=N\N\N=N2)c5ccc(OCCCCc4ccccc4)cc5.O=C(Nc3cccc1c3O/C(=C\C1=O)/C=2N\N=N/N=2)c5ccc(OCCCCc4ccccc4)cc5, 0
407
+ O=C(N)C1=C(N=CN1)/N=N/N(C)C, 1
408
+ C1(=C2C(=CC=C1N)C=CC=C2)S(=O)(O)=O, 0
409
+ O=C1N(C2=CC=C(C=C2C(=NC1)C3=CC=CC=C3)Cl)CC4CC4, 0
410
+ OC=1[C@H](OC(=O)C=1O)[C@@H](O)CO, 0
411
+ O=C(CN1C(=O)CCC1)NC2=C(C=CC=C2C)C, 0
412
+ O=C1N2C(C3=C(C=CC=C3)CC2)CN(C1)C(=O)C4CCCCC4, 0
413
+ O=C([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N)OC, 0
414
+ CC(OC(=O)OC1CCCCC1)OC(=O)c5cccc6nc(OCC)n(Cc2ccc(cc2)c3ccccc3C\4=N\N=N/N/4)c56, 0
415
+ [Ni], 0
416
+ O=C(CCC(=O)O)NN(C)C, 1
417
+ OC(=O)C1=C(C=CC=C1)OC(=O)C, 0
418
+ C([O-])(C)=O.[O-]C(C)=O.[Ni+2], 0
419
+ O=S(=O)(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N, 1
420
+ OCC(=O)[C@@]3(O)CC[C@H]2[C@@H]4CC\C1=C\C(=O)/C=C\[C@]1(C)[C@H]4C(=O)C[C@@]23C, 0
421
+ CN(C1=CC=CC=C1)N=O, 1
422
+ O=C1CCCCCN1, 0
423
+ ClC(C(C1=C(C=CC=C1)Cl)C2=CC=C(C=C2)Cl)Cl, 0
424
+ C1=CC=C(C(C(=O)OC)C2N(N=O)CCCC2)C=C1, 0
425
+ S=C(N(CCCC)CCCC)S[Ni]SC(=S)N(CCCC)CCCC, 0
426
+ OC1=C(C=C(C=C1)CNC(=O)CCCC/C=C/C(C)C)OC, 1
427
+ ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl, 1
428
+ CC1=CC=CC=C1OCC(O)CNCCN2/C=C(/C)C(=O)NC2=O.[H]Cl, 0
429
+ CN(CCCCCCCCCCC)N=O, 1
430
+ O=S(=O)([O-])[O-].O.O.O.O.O.O.[Ni+2], 0
431
+ C1=CC=C5C(=C1)N(CC2=CC=C(F)C=C2)C(NC4CCN(CCC3=CC=C(OC)C=C3)CC4)=N5, 0
432
+ C12C(C(=O)N(C1=O)SC(C(Cl)Cl)(Cl)Cl)C\C=C/C2, 1
433
+ ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl, 1
434
+ O=NN1CCOCC1, 1
435
+ NC(=O)C1=CC=CN=C1, 0
436
+ CC(C)NCC(O)COC1(=CC=C(C=C1)CC(=O)N).[H]Cl, 0
437
+ O=C1N(C(=O)C2C1CC=CC2)SC(Cl)(Cl)Cl, 1
438
+ ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl, 1
439
+ C1=CC=C(C=[N+]1[O-])C2CCCN2N=O, 1
440
+ ClC1=NC(=NC(=N1)NC(C)C)NCC, 1
441
+ C(NN)(N)=O.Cl, 1
442
+ BrC1=C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)C(Br)=C(Br)C(Br)=C1Br, 1
443
+ O=NN(CCC1)C(C1)C(=O)O, 0
444
+ CN(CCC2)[C@@H]2[C@]1=CN=CC=C1, 0
445
+ O=C(O[C@@H]2C[C@@H](CC3)N(C)[C@H]3C2)C(CO)C1=CC=CC=C1, 0
446
+ NC(=O)NNC1=CC=CC=C1, 1
447
+ O=NN(CCN1)CC1, 1
448
+ CN(CCC2)[C@@H]2[C@]1=CN=CC=C1.Cl, 0
449
+ N=C(C2=CC=C(N(C)C)C=C2)C1=CC=C(N(C)C)C=C1.[H]Cl, 1
450
+ O[As](=O)(C1=CC=C(C=C1)NC(=O)N)O, 0
451
+ CNNCC1(=CC=C(C=C1)C(=O)NC(C)C).[H]Cl, 1
452
+ NC(N3C)=NC2=C3C(C)=CC1=NC=CC=C12, 1
453
+ OC(=O)C1=CC=CN=C1, 0
454
+ CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC(=O)C)COC(=O)C)S[Au]=P(CC)(CC)CC)OC(=O)C, 0
455
+ O[C@@H]3C\C4=C\C[C@@H]2[C@H](CC[C@]1(C)C(=O)CC[C@H]12)[C@@]4(C)CC3, 1
456
+ CN1C2=C(C3=NC(=CN=C3C=C2)C)N=C1N, 1
457
+ O=C(C1=CC=CN=C1)NN, 1
458
+ N/C1=N/C(=O)N(/C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O, 1
459
+ C12C3=C(C=CC=C3)NC1=CC=CC=2, 1
460
+ N1(C2C(SC3=C1C=CC=C3)=CC=CC=2)CC(N(C)C)C.[H]Cl, 0
461
+ O=C(NC)OC1=CC=CC(C2)=C1OC2(C)C, 0
462
+ O=NN1CCCCC1, 1
463
+ C1=CC=C2C(=C1)C=C(C=C2)C(CNC(C)C)O, 0
464
+ OC(C(C=CC=C1)=C1S(N2C)(=O)=O)=C2C(NC3=NC=C(C)S3)=O, 0
465
+ CC(=O)O[C@@H]3C\C4=C\C[C@@H]2[C@H](CC[C@]1(C)C(=O)CC[C@H]12)[C@@]4(C)CC3, 1
466
+ O=NN1CCC[C@H]1[C@@](O)=O, 0
467
+ C12=C(C=CC(=C1)C(CNC(C)C)O)C=CC=C2.[H]Cl, 0
468
+ OC([C@H](CC1=CC=C(N(CCCl)CCCl)C=C1)N)=O, 1
469
+ [O-][N+](C1=CN=C(NC(NCC)=O)S1)=O, 1
470
+ Br/C(Br)=C/[C@H]3[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C, 0
471
+ [O-][N+](C(N=C3)=C(SC1=NC=NC2=C1NC=N2)N3C)=O, 1
472
+ O=NN1CCCC1, 1
473
+ O=S1(=O)CCCO1, 1
474
+ OC(CC(C1)C)C(C1)C(C)C, 0
475
+ O=[N+]([O-])[O-].[Na+], 0
476
+ ClC(Cl)(Cl)Cl, 1
477
+ CC1SC(SC(N1N=O)C)C, 1
478
+ ClC1=NC(=NC(=N1)NC(C)C)NC(C)C, 0
479
+ N(C(=O)N)(N=O)CC(=O)O, 1
480
+ O=NN1CCSCC1, 1
481
+ O=C1CCO1, 1
482
+ [O-][N+](C1=CC=CC(C2C(C(OC3CN(C(C5=CC=CC=C5)C4=CC=CC=C4)C3)=O)=C(NC(C)=C2C(OC(C)C)=O)N)=C1)=O, 0
483
+ BrC(C(=O)NC(=O)N)(CC)CC, 0
484
+ CC1=C(C=CC=C1)N=O, 1
485
+ OC(COC1=CC=CC2=C1C=CC=C2)CNC(C)C.[H]Cl, 0
486
+ SC1=NC2=C(C=CC=C2)S1, 1
487
+ OC(=O)CN(CC(=O)O)CC(=O)O, 1
488
+ [Na+].[N-]=[N+]=[N-], 0
489
+ CC2(C)CCCC(\C)=C2\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(/C)CCCC1(C)C, 0
490
+ N#[N+][O-], 0
491
+ O=C(N(CCCC)CC)SCCC, 0
492
+ [S-]C1=NC(C=CC=C2)=C2S1.[S-]C3=NC(C=CC=C4)=C4S3.[Zn+2], 0
493
+ O=C1C2=C(C=CC=C2)N=NN1CSP(=S)(OC)OC, 0
494
+ C1(/N=N/C2=CC=CC=C2)=CC=CC=C1, 1
495
+ N(CC(=O)[O-])(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].O, 1
496
+ C[N+](=NC)[O-], 1
497
+ O=C1C[C@H](C\C=C1\C)C(C)=C, 0
498
+ O=C2CC3=C(CC2)[C@]1([H])[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@]4(O)C#C)(C)CC1, 0
499
+ O=N[O-].[Na+], 1
500
+ [N+](=N/CCC)(/CCC)[O-], 1
501
+ OC1=C(C=CC=C1)O, 1
502
+ CC(N(C1=CC=CC2=C1CC3=C2C=CC=C3)C(C)=O)=O, 1
503
+ S=C1NC=NC2=C1N=CN2, 0
504
+ O=[N+](C1=CC(=C(C=C1)OC)N)[O-], 1
505
+ C\C1=C\N(C(=O)NC1=O)[C@H]2C[C@H](/N=[N+]=[N-])[C@@H](CO)O2, 1
506
+ C1(=C(C=CC(=C1)NC(N(CC)CC)=O)OCC(CNC(C)(C)C)O)C(C)=O, 0
507
+ O=[N+](C1=CC=C(O1)/C=N/NC(=O)N)[O-], 1
508
+ CC(=O)NNC(=O)C, 0
509
+ COc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@](O)(CC[C@@H]12)C#C)c4cc3, 0
510
+ O=C(O[C@H](C)C2)C1=C2C(Cl)=CC(C(N[C@@H](CC3=CC=CC=C3)[C@@](O)=O)=O)=C1O, 1
511
+ [O-][N+](C3=CC=C(O3)C1=CN=C2N1C=CC=C2)=O, 1
512
+ O=C(C1=C(C=CC=C1)C(=O)OCC=C)OCC=C, 0
513
+ ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl, 0
514
+ CN(C)CCN(CC1=CC=CO1)C2=CC=CC=N2, 0
515
+ N(N)(CC=C)CC=C, 1
516
+ CC(=O)[O-].[O-]C(=O)C.[Ba+2], 0
517
+ N(NCC=C)CC=C.[H]Cl.[H]Cl, 1
518
+ CN(C)CCN(CC1=CC=CS1)C2=CC=CC=C2, 0
519
+ O=C(C)NCC1=NC(=NO1)C2=CC=C(O2)[N+]([O-])=O, 1
520
+ [Cl-].[Ba+2].[Cl-].O.O, 0
521
+ ClCCN(C1=CC=C(C=C1)CCCC(=O)O)CCCl, 1
522
+ C=CCN(CC=C)N=O, 1
523
+ C(C\C=C/CCCCCCCC)CCCCCC(=O)[O-].[Na+], 0
524
+ CN(C)CCN(CC2=CC=CS2)C1=NC=CC=C1.Cl, 1
525
+ NC2=NC(C3=CC=CC=C3)=C(CCOCC)C1=NC=NN12, 1
526
+ CC(=O)NC1=NN=C(S1)C2=CC=C(O2)[N+]([O-])=O, 1
527
+ NC1C=CC2=C(N=1)NC3=CC=CC=C23, 1
528
+ O=C(C1=CC(=CC=C1O)/N=N/C2=CC=C(C=C2)C(=O)O)O, 0
529
+ C1(=C(/C=C/C2=C(S(=O)(=O)[O-])C=C(C=C2)N)C=CC(=C1)N)S(=O)(=O)[O-].[Na+].[Na+], 0
530
+ CC1=C(SSC1=S)C2=CN=CC=N2, 0
531
+ [O-][N+](C2=CC=C(O2)C1=CSC=N1)=O, 1
532
+ CC=O, 1
533
+ O=CC1=CC=CC=C1, 1
534
+ O=C1C(=C(C(=O)C(=C1Cl)Cl)Cl)Cl, 0
535
+ NC(C=C(C=C1)N)=C1OC.O=S(O)(O)=O, 1
536
+ N/1C(N(\C=C\1)C)=S, 1
537
+ [O-][N+](C1=CC=C(C2=CSC(NC(C)=O)=N2)O1)=O, 1
538
+ CC=NN(C)C=O, 1
539
+ C1=CC=CC=C1, 1
540
+ ClC2(C(Cl)3Cl)C(Cl)=C(Cl)C3(Cl)C1CC(Cl)C(Cl)C12, 1
541
+ NC1=CC=C(C=C1)/N=N/C2=CC=C(C=C2)N, 0
542
+ NC(C(=O)O)CCSC, 0
543
+ [O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O, 1
544
+ ClC2(Cl)C1(Cl)C(\Cl)=C(\Cl)C2(Cl)C(C1C(O)=O)C(O)=O, 1
545
+ NC1=C2C(=NC(=N1)N)N=CC(=N2)CN(C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C, 0
546
+ CC(=O)N, 1
547
+ NC1=CC=C(C2=CC=C(N)C=C2)C=C1, 1
548
+ O=S(C1=NC2=C(C=CC(=C2)OC)N1)CC3=C(C(=C(C=N3)C)OC)C, 1
549
+ NC2=CC=C(C(OC)=C2)\N=N/C1=CC=CC=C1, 0
550
+ C1(=CC=C(C=C1)O)NC(C)=O, 1
551
+ C1(C2=CC=C(C=C2)N)=CC=C(C=C1)N.[H]Cl.[H]Cl, 1
552
+ O[As](=O)(C1=CC(=C(C=C1)O)[N+](=O)[O-])O, 0
553
+ O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2, 0
554
+ C1=CC2=CC=CC3=CC=C4C(=C23)C1=C5C(=C4)C=CC=C5, 1
555
+ C12(=C(C=C(C=C1C=CC(=C2/N=N/C3=CC=CC=C3)O)S(=O)(=O)[O-])S(=O)(=O)[O-]).[Na+].[Na+], 0
556
+ NC1=C(C=C2C3=C(C=CC=C3)OC2=C1)OC, 1
557
+ O=[N+](C1=CC(=C(C=C1)N)N)[O-], 0
558
+ O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].Cl[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+], 0
559
+ CC#N, 0
560
+ ClC(C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)(Cl)Cl, 0
561
+ O=[N+](C1=CC(=C(C=C1)C)N)[O-], 1
562
+ C1(=CC=CC=C1)C(=O)[O-].[Na+], 0
563
+ C1=COC2=C1C=CC=C2, 1
564
+ ClCl, 0
565
+ O=C(C(=NOC(=O)NC)SC)N(C)C, 0
566
+ COC1=CC=C(C=C1)O, 1
567
+ NC1=NC(=NC(=N1)N)C2=CC=CC=C2, 0
568
+ ClC1=CC=C2C(=C1)C(=NC(O)C(=O)N2)C3=CC=CC=C3, 1
569
+ O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-], 1
570
+ C1=CC=C(C(OC)C(=O)O)C=C1, 0
571
+ NC1=CC=C(C=C1)OC2=CC=C(C=C2)Cl, 1
572
+ O=C(C)NC3=CC=C(C2=C3)C1=C(C2=O)C=CC=C1, 1
573
+ O=[N+](C1=CC=C(C=C1)N)[O-], 0
574
+ N(NC(C)=O)C1=CC=C(C=C1)CO, 1
575
+ C1=CC=CC(=C1)C(C(C2=CC=CC=C2)=O)O, 0
576
+ O=C1OC(O)C(C(Cl)Cl)=C1Cl, 1
577
+ N(NC(C)=O)C(C1=CC=NC=C1)=O, 1
578
+ O=C1C=CC(=O)C=C1, 1
579
+ COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2, 1
580
+ COC1=C(C=CC=C1)[N+](=O)[O-], 1
581
+ O=C1C(C(=O)OC(=C1)C)C(=O)C, 0
582
+ N1=C(SSC2=NC3=C(C=CC=C3)S2)SC4=C1C=CC=C4, 0
583
+ ClC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-], 0
584
+ [O-]\[N+](C)=N/CC, 1
585
+ O=[N+](C1=CC(=C(C=C1)C(=O)O)N)[O-], 0
586
+ C1(NNC(C)=O)=CC=CC=C1, 1
587
+ N1C2=C(C=CC=C2)N=N1, 0
588
+ CC(=C)CCl, 1
589
+ O=C(N(CC(C)=O)N=O)NCCCl, 1
590
+ N[C@@H](C\C1=C\N=C/N1)C(O)=O.Cl, 0
591
+ CBr, 0
592
+ O=[N+](C1=CC=CC=C1)[O-], 1
593
+ ClC(C1=CC=CC=C1)(Cl)Cl, 1
594
+ N(C(=O)N)(N=O)CC(C)=O, 1
595
+ CC(OC)(C)C, 1
596
+ O=[N+](C1=CC2=C(C=C1)NC=N2)[O-], 1
597
+ O=C(C1=CC=CC=C1)NN, 1
598
+ NN, 1
599
+ NC(=O)OC, 1
600
+ ClC1=C(C=CC=C1)[N+](=O)[O-], 1
601
+ C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O, 1
602
+ OC(CNC(C)C)COC1=CC=CC=C1OCC=C.Cl, 0
603
+ OS(=O)(=O)O.NN, 1
604
+ O=C(NN)OC, 0
605
+ O=[N+](C1=CC=C(C=C1)Cl)[O-], 1
606
+ NC1=CC=C(C=C1)OC2=CC=C(C=C2)N, 1
607
+ C1(N=C(SC=1)NN)C2=CC=C(C=C2)N, 1
608
+ O=C(C(C)(OC1=CC=C(C=C1)C2=CC=C(C=C2)Cl)C)OC, 1
609
+ Cl.O=P1(OCC(C)(C)CO1)C\4=C(/C)NC(/C)=C(/C(=O)OCCN(Cc2ccccc2)c3ccccc3)C/4c5cccc(c5)[N+]([O-])=O.CCO, 0
610
+ NC1=C(C=CC(=C1)N)Cl, 1
611
+ S=C(N1CCOCC1)SN1CCOCC1, 1
612
+ NNC1=NC(=CS1)C2=CC=C(O2)[N+]([O-])=O, 1
613
+ [K+].C1(=CC=C2C(=N1)N(C=C(C2=O)C([O-])=O)C)/C=C/C3=CC=C(O3)[N+]([O-])=O, 1
614
+ O=[N+](CC)[O-], 0
615
+ CC(=O)OCC1=CC=CC=C1, 1
616
+ NC1=C(C=CC(=C1)Cl)N, 1
617
+ N1=C(SC2=C1C=CC=C2)SN3CCOCC3, 0
618
+ NNC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1, 1
619
+ OCC1=CC=CC=C1, 0
620
+ Nc1cc(Cl)c(N)cc1.OS(O)(=O)=O, 0
621
+ O=C1[C@](C(O)=C2[C@@]3([H])[C@@](O)(C)C4=C(C(O)=CC=C4)C2=O)(O)[C@]([C@H]3O)([H])[C@H](N(C)C)C(O)=C1C(N)=O.Cl, 0
622
+ O=C(O)Cc1ccc(cc1)NC(C)=O, 0
623
+ ClCC1=CC=CC=C1, 1
624
+ ClC1=C(C=CC(=C1)Cl)OC2=CC=C(C=C2)[N+](=O)[O-], 1
625
+ ClC1=C(C=CC(=C1)N)C, 0
626
+ O=C(OC)C1=C(C)NC(C)=C(C(OCC(C)(C)CN(CC3=CC=CC=C3)C)=O)C1C2=CC([N+]([O-])=O)=CC=C2F.Cl, 0
627
+ [O-][N+](=O)c1ccc2c3ccccc3Cc2c1, 1
628
+ OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-], 1
629
+ NC1=CC(=CC=C1C)Cl, 1
630
+ CN(N)C=O, 1
631
+ O=C1N(CC(=O)N1)/N=C/C2=CC=C(O2)[N+](=O)[O-], 1
632
+ C1(=CC=C(NN)C=C1)C(O)=O.[H]Cl, 1
633
+ C=CC=O, 0
634
+ C1(=C(C=CC(=C1)Cl)N)C.[H]Cl, 1
635
+ O=C(C3)C(C(O)=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)O4)=C2)=C2O[C@@H]3[C@@]1=CC(OC)=C(OC)C=C1, 0
636
+ [O-][N+](=O)C1=CC=C(O1)C=NN2CCNC2=O, 1
637
+ C=CC(OCC)OCC, 0
638
+ C(CCl)(F)(F)F, 1
639
+ N(C1=CC=CC=C1)NC2=CC=CC=C2, 1
640
+ C=C/C=N/O, 0
641
+ CN1C2=C(C(OC)=CC3=C2C=CC(O3)(C)C)C(C4=C1C=CC=C4)=O, 1
642
+ NC(=O)Cc2c([O-])on[n+]2Cc1ccccc1, 1
643
+ ClC(Cl)C(F)(F)F, 1
644
+ O=C(C(=C)C)OC, 0
645
+ NC(=O)C=C, 1
646
+ [Be+2].O=S(=O)([O-])[O-], 0
647
+ O=S1(=O)C2=C(C=C(C(=C2)S(=O)(=O)N)Cl)NCN1, 0
648
+ CS(=O)(=O)OC, 1
649
+ [O-][N+](C)=O, 1
650
+ ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C, 1
651
+ OC(=O)C=C, 0
652
+ OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4[C@@H](O)C[C@]23C, 0
653
+ N=C(N(N=O)C)N[N+](=O)[O-], 1
654
+ O=[N+](C1=C2C(=CC=C1)C=CC=C2)[O-], 0
655
+ ClC1=NC(SCC(NCCO)=O)=NC(NC2=CC=CC(C)=C2C)=C1, 1
656
+ C=CC#N, 1
657
+ O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)[N+](=O)[O-], 1
658
+ O=C(OCC2=CC=CC(C3=CC=CC=C3)=C2C)C1C(C)(C)C1/C=C(Cl)/C(F)(F)F, 0
659
+ OC1=CC=C(C=C1)O, 1
660
+ C1=C(C=CC=C1)C2=CC=CC=C2, 0
661
+ O=C(C1=CC=CC=C1)CCl, 0
662
+ OC1=CC=C(C=C1)OCC2=CC=CC=C2, 0
663
+ OC(=O)C(C)(C)CCCOc1ccc(OCCCC(C)(C)C(O)=O)c(c1)c2ccccc2, 1
664
+ ClCC(=O)C1=CC=C(NC(=O)C)C=C1, 0
665
+ O=[N+](CCC)[O-], 0
666
+ C12C(OC3=C(N=1)C(=CC=C3C)C(N[C@@H]4C(N[C@@H](C(N5[C@@H](CCC5)C(N(CC(N([C@H](C(O[C@H]4C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)=C(C(C(=C2C(N[C@@H]6C(N[C@@H](C(N7[C@@H](CCC7)C(N(CC(N([C@H](C(O[C@H]6C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)N)=O)C, 1
667
+ NC1=CC=C(C=C1)Cl, 0
668
+ CC([N+](=O)[O-])C, 0
669
+ NC(=O)CCCCC(=O)N, 0
670
+ OCC(CO)(CBr)CBr, 1
671
+ C1(=CC=C(Cl)C=C1)N.[H]Cl, 1
672
+ C(C1C=CC=CC=1)(=O)N(N=O)C, 1
673
+ OC(=O)CC[N+](=O)[O-], 0
674
+ CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2, 1
675
+ O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1, 1
676
+ C1C(CC(CC1(OOC(C)(C)C)OOC(C)(C)C)(C)C)C, 0
677
+ ClC1=CC=CC=C1C=C(C#N)C#N, 0
678
+ C1(=CC(=CC(=C1N)C)C)C.[H]Cl, 1
679
+ CN(N=O)C(=O)NCCC[C@H](N)C(O)=O, 1
680
+ O=[N+](C1=CC=C2C3=C4C(=CC=C13)C=CC=C4C=C2)[O-], 1
681
+ CCCC[Sn](O[Sn](CCCC)(CCCC)CCCC)(CCCC)CCCC, 0
682
+ O=[N+](C1=CC2=CC=CN=C2C=C1)[O-], 0
683
+ C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC, 1
684
+ CC(CCl)OC(C)CCl, 1
685
+ OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(=O)OCC, 1
686
+ O=[N+](C1=CC=CC2=CC=CN=C12)[O-], 1
687
+ O=C1C2=C(C=CC=C2C(=O)C3=C1C=CC=C3)O, 1
688
+ S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OC)OC, 0
689
+ N(CCCC(F)(F)F)(CCCC(F)(F)F)N=O, 1
690
+ C1(OCC=C)=CC=C(CC(=O)O)C=C1Cl, 0
691
+ CC(C1=C(C(=C(C(=C1[N+](=O)[O-])C)[N+](=O)[O-])C)[N+](=O)[O-])(C)C, 1
692
+ O=C1N(CCC1)C, 1
693
+ N1C(N(CC(C1=O)C)N=O)=O, 0
694
+ CC(C=NOC(=O)NC)(SC)C, 0
695
+ [O-][N+](C1=CC([N+]([O-])=O)=CC([N+]([O-])=O)=C1)=O, 0
696
+ CNC1=NC=NC2=C1N=CN2, 0
697
+ O=NN1CCC(=O)NC1=O, 1
698
+ O=C(N(CCO)N=O)NCC, 1
699
+ O=[N+](OC(CO[N+](=O)[O-])CO[N+](=O)[O-])[O-], 1
700
+ O[C@H]([C@@H]2O)[C@@H](O[C@@H]2CO)N1C(N=CN=C3NC)=C3N=C1, 0
701
+ O=C(N(CCO)N=O)N, 1
702
+ CC(=O)O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3, 0
703
+ O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3, 0
704
+ ClCOCCl, 1
705
+ N(CC(CO)O)(CC(O)C)N=O, 1
706
+ O=P(OCC(CBr)Br)([O-])OCC(CBr)Br.O=P(OCC(CBr)Br)([O-])OCC(CBr)Br.[Mg+2], 1
707
+ N(CC(CO)O)(CC(C)=O)N=O, 1
708
+ O=C1C(NC(=O)N1)NC(=O)N, 0
709
+ CC(C/C=N/N(C=O)C)C, 1
710
+ O=C(N(CCCO)N=O)N, 1
711
+ CC3=CC=C(C=C3)\C(C2=CC=CC=N2)=C/CN1CCCC1.O.Cl, 0
712
+ C=CCO, 0
713
+ C1=CC=C2C(=C1)N=C(N=C2N(CCO)CCO)C3=CC=C(S3)[N+]([O-])=O, 1
714
+ OC1=C(C=CC(=C1)C)O, 1
715
+ O=P(OCCCl)(OCCCl)OCCCl, 1
716
+ C=CCCl, 0
717
+ OC1=CC=CC2=CC=CN=C12, 0
718
+ O=C(N(CCO)N=O)NCCCl, 1
719
+ OC(C=C)C1=CC=C2OCOC2=C1, 1
720
+ Oc1ccc(C[C@](C)(N)C(O)=O)cc1O.OC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1.O.O.O, 0
721
+ O=P(OCC(CBr)Br)(OCC(CBr)Br)OCC(CBr)Br, 1
722
+ C1CO1, 1
723
+ C1(=C(C=CC(=C1)CCNC)OC(C(C)C)=O)OC(C(C)C)=O.[H]Cl, 0
724
+ O=C(N(CC(C)O)N=O)NCCCl, 1
725
+ O=C(CC(C)C)OCC=C, 1
726
+ S=C1NCCN1, 1
727
+ C2C(=O)NC(=O)CN2CC(C)N1CC(=O)NC(=O)C1, 1
728
+ ClC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)Cl)N, 1
729
+ N(CC(C)O)(CCO)N=O, 1
730
+ NC(=O)N(CC=C)N=O, 1
731
+ O=C1NCCN1, 0
732
+ FC(F)(F)CNC(=N)Nc1ccn(CCCCC(N)=O)n1, 1
733
+ N1C2=C(C3=C1C=CC=C3)C(=NC(=C2C)N)C.CC(=O)O, 1
734
+ [Na+].[Na+].S=C(NCCNC(=S)[S-])[S-], 0
735
+ CS(=O)(=O)OCCCNCCCOS(C)(=O)=O.[H]Cl, 0
736
+ CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N, 1
737
+ S=C(N(C)C)S[Bi](SC(=S)N(C)C)SC(=S)N(C)C, 0
738
+ N1C2=C(C3=C1C=CC=C3)C(=NC(=C2)N)C.CC(=O)O, 1
739
+ N(CC(=O)[O-])CC(=O)O.[Na+], 0
740
+ ClCCl, 1
741
+ CN(C)C2=CC=C(C=C2)CC1=CC=C(N(C)C)C=C1, 1
742
+ C=CCNN.HCl, 1
743
+ C(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(C)C, 0
744
+ O=C(O)[C@@H](N)CC1=CNC2=C1C=CC=C2, 0
745
+ CCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CCCC, 1
746
+ OC(=O)CC1=CNC2=C1C=CC=C2, 0
747
+ O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[K+], 0
748
+ C12C(=C(C=CC=1NC(C)=O)S(=O)(=O)[O-])C=C(C(=C2O)/N=N/C3=C4C(=C(C=C3)/N=N\C5=CC=C(C=C5)S(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+], 0
749
+ O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC, 1
750
+ O=C(NC2=C1C=C(C3=NNC(CC3)=O)C=C2)C1(C)C, 1
751
+ O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N, 1
752
+ NC1=C5C(C=C(S(=O)([O-])=O)C(/N=N/C6=CC=CC=C6)=C5O)=CC(S(=O)([O-])=O)=C1/N=N/C2=CC=C(C3=CC=C(/N=N/C4=C(N)C=C(N)C=C4)C=C3)C=C2.[Na+].[Na+], 1
753
+ OC1=C(C=C(C=C1C(C)(C)C)C)CC2=CC(=CC(=C2O)C(C)(C)C)C, 0
754
+ O=S(C1=C(/N=N/C2=CC=C(C3=CC=C(\N=N/C4=C(S(=O)([O-])=O)C=C5C(C(N)=CC(S(=O)([O-])=O)=C5)=C4O)C=C3)C=C2)C(O)=C(C(N)=CC(S(=O)([O-])=O)=C6)C6=C1)([O-])=O.[Na+].[Na+].[Na+].[Na+], 1
755
+ O=[W](=O)([O-])[O-].[Na+].[Na+], 0
756
+ C(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N.[H]Cl.[H]Cl, 1
757
+ CCNN.[H]Cl, 1
758
+ CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N).[H]Cl, 1
759
+ C12C(=CC(=C(C=1O)/N=N/C3=C(C=C(C=C3)C4=CC(=C(C=C4)/N=N/C5=C(C=C6C(=C5O)C(=CC(=C6)S(=O)(=O)[O-])N)S(=O)(=O)[O-])OC)OC)S(=O)(=O)[O-])C=C(C=C2N)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+], 1
760
+ O=C(N(CC)N=O)NCCO, 1
761
+ NC1=CC(S(=O)([O-])=O)=CC2=C1C(O[Cu]OC4=C(C=CC(C5=CC(O[Cu]OC7=C(C(S(=O)([O-])=O)=CC8=C7C(N)=CC(S(=O)([O-])=O)=C8)\N=N6)=C/6C=C5)=C4)\N=N3)=C/3C(S(=O)([O-])=O)=C2.[Na+].[Na+].[Na+].[Na+], 1
762
+ N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1, 1
763
+ O=C1C2=C(C(=CC=C2N)N)C(=O)C3=C(C=CC(=C13)N)N, 1
764
+ O=C(O[C@H](CC)C(/C=C(C)/C=C/C4=O)CO[C@H](O[C@H](C)[C@H]2O)[C@H](OC)[C@@H]2OC)C[C@@H](O)[C@H](C)[C@H]([C@@H](CC=O)C[C@H]4C)O[C@H]1[C@H](O)[C@@H](N(C)C)[C@H](O[C@H](O[C@@H](C)[C@@H]3O)C[C@@]3(C)O)[C@@H](C)O1.OC(C)C(O)=O, 0
765
+ O=C(N(CC)N=O)NCC(=O)C, 1
766
+ CNN, 1
767
+ O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N, 1
768
+ O=S(=O)(C1=C(C=CC=C1)/C(=C2\C=C/C(=[N+](/CC3=CC(=CC=C3)S(=O)(=O)[O-])CC)C=C2)C4=CC=C(C=C4)N(CC5=CC(=CC=C5)S(=O)(=O)[O-])CC)[O-].[Na+].[Na+], 0
769
+ O=C1NC(=O)NC=C1, 1
770
+ N#CN(CC)N=O, 1
771
+ IC(I)I, 0
772
+ N(C)[N+].S(=O)(=O)([O-])O, 1
773
+ O1C(=NN=C1C2OC(=CC=2)[N+](=O)[O-])N, 1
774
+ COc3ccccc3N2CCN(CCCN\C1=C\C(=O)N(C)C(=O)N1C)CC2, 0
775
+ O=C(NCCCN(CC)CC)CN1N=CC(C3=CC=CC=C3)=C1C2=CC=CC=C2.O=C(O)/C([H])=C([H])/C(O)=O, 0
776
+ NC1=NN=C(C2=CC=C([N+]([O-])=O)O2)S1, 1
777
+ C(N)(N)=O, 0
778
+ NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C, 1
779
+ CC1=C2C(=CC=C1)C=CC=C2, 0
780
+ C1(=C2/C(C3=CC(S(=O)(=O)[O-])=CC=C3N2)=O)/C(C4=CC(S(=O)(=O)[O-])=CC=C4N1)=O.[Na+].[Na+], 0
781
+ NC(=O)OCC, 1
782
+ CC(=O)O[C@H]\1CC[C@H]4C(=C/1)/CC[C@@H]2[C@@H]4CC[C@]3(C)[C@@](CC[C@@H]23)(C#C)OC(C)=O, 0
783
+ NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C.[H]Cl, 1
784
+ CC2=CC1=CC=CC=C1C=C2, 0
785
+ C1(=C(C=CC(=C1)N(CCO)CCO)NC)[N+]([O-])=O, 1
786
+ O=S(=O)([O-])[O-].[V+2]=O, 0
787
+ CCC1(C2=C(C3=C(C(=CC=C3)CC)N2)CCO1)CC(=O)O, 0
788
+ O=C(O[C@@H]1CC[N+]2([O-])[C@@]([H])1C3=CC2)\C(C[C@@H](C)[C@](O)(CO)C(OC3)=O)=C([H])/C, 1
789
+ CN[N+](=O)[O-], 1
790
+ NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1, 1
791
+ NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1, 1
792
+ C1(=C(C=CC(=C1)N(CCO)CCO)NCCO)[N+]([O-])=O, 0
793
+ OC1=C(C=C(C=C1)CC=C)OC, 0
794
+ C1(C(OCC(C)C)=O)=CC=C(O)C=C1, 0
795
+ OB(O)O, 0
796
+ Cl.N#Cc1ccc(cc1)C3CCCc2cncn23, 0
797
+ Br(=O)(=O)[O-].[K+], 1
798
+ C(CCCN(N=O)C)(O)C1C=NC=CC=1, 1
799
+ O=CCBr, 0
800
+ O=C(C1=CC=CN=C1)CCCN(N=O)C, 1
801
+ CC(=O)OC=C, 1
802
+ [Na+].CN(C)c1ccc(/N=N/S([O-])(=O)=O)cc1, 0
803
+ CC(CON=O)C, 1
804
+ C=CBr, 1
805
+ O.O.O.O.NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@@H]1CC(=O)N(C)C(=O)N1)C\C2=C\N=C/N2, 0
806
+ O=[N+](C1=CN=C(S1)N)[O-], 1
807
+ ClC(Cl)Br, 1
808
+ O=NN(C)C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O, 1
809
+ NC(=O)OC=C, 1
810
+ CC/C(C2=CC=CC=C2)=C(C1=CC=CC=C1)/C(C=C3)=CC=C3OCCN(C)C.OC(C(CC(O)=O)(O)CC(O)=O)=O, 1
811
+ CCBr, 1
812
+ S=P(OC1=CC(=C(C=C1)SC)C)(OC)OC, 0
813
+ FC(C(OC(F)F)Cl)(F)F, 0
814
+ C=CCl, 1
815
+ O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N, 1
816
+ O=C(C(C1=CC=C(C=C1)Cl)C(C)C)OC(C2=CC=CC(=C2)OC3=CC=CC=C3)C#N, 0
817
+ O=C(NCO)C=C, 1
818
+ C=CF, 1
819
+ CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C, 1
820
+ .[Cl-].[Fe+3].[Cl-].[Cl-], 0
821
+ COC1C=C(C=CC=1C2NC3=CN=CC=C3N=2)S(C)=O, 1
822
+ C(C1=CC=CC=C1)(C2CCCCN2)C(OC)=O.[H]Cl, 1
823
+ NCCS(O)(=O)=O, 0
824
+ [Fe+3].O=C([O-])CC(O)(CC(=O)[O-])C([O-])=O.O.O.O.O, 0
825
+ O=C(C1=CC=NC=C1)NN, 1
826
+ CC1=CC2=CC=CN=C2C=C1, 0
827
+ O=C(N1)N(C2OCCC2)C=C(F)C1=O, 0
828
+ N(C)(C)C([S-])=S.[Fe+3].[S-]C(=S)N(C)C.[S-]C(=S)N(C)C, 0
829
+ NC(=O)C1=CC=NC=C1, 0
830
+ CC1=CC=CC2=CC=CN=C12, 0
831
+ C=C(Cl)Cl, 1
832
+ Cl/C2=C(\Cl)C3(Cl)C1C(Cl)OC(Cl)C1C2(Cl)C3(Cl)Cl, 0
833
+ OC(=O)C1=CC=NC=C1, 0
834
+ C=CC1=CC=C(C=C1)C, 0
835
+ C=C(F)F, 0
836
+ C1(C(NCC2CCCCN2)=O)=C(C=CC(=C1)OCC(F)(F)F)OCC(F)(F)F.CC(=O)O, 0
837
+ COC1=C(O)C=CC(=C1)C=NNC(=O)C2=CC=NC=C2, 1
838
+ NC1=CC=C(C=C1)C2=CC=CC=C2, 1
839
+ CC1(CC(=CC(=O)C1)C)C, 1
840
+ CN1C2=CC=C(C=C2C(=NC(C1=O)O)C3=CC=CC=C3)Cl, 0
841
+ O=C(NC1=CC=CC(=C1)C(F)(F)F)N(C)C, 0
842
+ NC3=CC1=C(C=C3)OC2=C1C=CC=C2, 1
843
+ O=C1N(C=C)CCC1, 1
844
+ CN1CCN(CC1)/C2=N/C3=CC=CC=C3SC4C=CC(C)=CC2=4, 0
845
+ O=C(C(F)(F)F)NC1=CC3=C(C2=CC=CC=C2C3)C=C1, 1
846
+ C(/C1=CC=C(C=C1)N(CC2=CC(=CC=C2)S(=O)(=O)[O-])CC)(=C3\C=C/C(C=C3)=[N+](/CC4=CC(=CC=C4)S(=O)(=O)[O-])CC)C5=CC=C(C=C5)N(C)C.[Na+], 1
847
+ ClCCN[P]1(=O)OCCCN1CCCl, 1
848
+ N1(C(=CN=C1C)[N+](=O)[O-])CCO, 1
849
+ OS(O)(=O)=O.OCCN(CCO)c1ccc(N)cc1, 0
850
+ O[C@H]1[C@@H](NC(CO)CO)C[C@](O)(CO)[C@@H](O)[C@@H]1O, 0
851
+ CC(=C)C=C, 1
852
+ CC1=C(C(=CC(=C1)OC(=O)NC)C)N(C)C, 0
853
+ C1(N=CNN=1)N, 1
854
+ O=C(OC)C1=C(C)NC(C)=C(C(OCCC3=CC=C(N4CCN(C(C6=CC=CC=C6)C5=CC=CC=C5)CC4)C=C3)=O)C1C2=CC([N+]([O-])=O)=CC=C2.Cl.Cl, 0
855
+ [Na+].[F-], 0
856
+ OC(C)C, 0
857
+ O=C(C1=CC=C(C=C1)N(C)C)C2=CC=C(C=C2)N(C)C, 1
858
+ OC1=C(C=C(C=C1C(C)(C)C)C(C)(C)C)C(C)(C)C, 0
859
+ OC(=O)CCCCCCCCCCN, 1
860
+ NC2=CC=C(C=C2N)C1=CC=C(N)C(N)=C1.Cl.Cl.Cl.Cl, 1
861
+ NC1=CC=C(C=C1)C2=CC=C(C=C2)F, 1
862
+ CC(OC1=CC=C(C=C1)NC2=CC=CC=C2)C, 0
863
+ ClC53C1(Cl)C4(Cl)C2(Cl)C1(Cl)C(Cl)(Cl)C5(Cl)C2(Cl)C3(Cl)C4(Cl)Cl, 1
864
+ Cl.CC(C)(C)NCC(O)COc1cccc(C)c1C, 0
865
+ Clc1c([N+]([O-])=O)c(Cl)c(Cl)c(OC)c1Cl, 0
866
+ Cl.CC(=O)O[C@@H](CC)C(C[C@H](C)N(C)C)(c1ccccc1)c2ccccc2, 1
867
+ O=C(NC1=CC=CC(=C1)Cl)OC(C)C, 0
868
+ CC(C)C=O, 0
869
+ ClC1=CC(=C(C=C1C2=C(C=C(C(=C2)Cl)N)Cl)Cl)N, 0
870
+ O=C(C(C1=CC=CC=C1)(C2=CC=CC=C2)CC(N(C)C)C)CC.[H]Cl, 0
871
+ N(=C(C=1)C)N(C(C)C)C=1OC(=O)N(C)C, 0
872
+ C1(C[C@H]([C@@H]([C@H]1CCCCCCC(=O)OC)/C=C/CC(O)(CCCC)C)O)=O, 0
873
+ ClC1=CC2=C(C=C1Cl)OC3=C(C=C(C(=C3)Cl)Cl)O2, 1
874
+ CN(C)CNc2nnc(/C=C/c1ccc(o1)[N+]([O-])=O)o2, 1
875
+ O=C1C(=CNC(=O)N1)F, 1
876
+ O=C(NC1=CC=CC=C1)OC(C)C, 0
877
+ O=C(C(C)=C4N)C2=C(C4=O)[C@](COC(N)=O)([H])[C@@](N2C3)(OC)[C@@]1([H])N[C@@]31[H], 1
878
+ CC(=O)O[C@@H]3CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]1C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O1)[C@H](N(C)C)[C@H]2O)C3OC, 0
879
+ O=S(=O)(C1=CC(=C(C=C1Cl)Cl)Cl)C2=CC=C(C=C2)Cl, 0
880
+ C1=C(C(=C(C=C1O)C)N(C)C)C, 0
881
+ C(NC)CC(OC1=CC=C(C=C1)C(F)(F)F)C2=CC=CC=C2.[H]Cl, 0
882
+ C/C=C/C1=CC2=C(C=C1)OCO2, 0
883
+ O=[Mo](=O)=O, 1
884
+ [N+].[O-], 0
885
+ C1(C(=CC=C(C=1)C)C)N.[H]Cl, 1
886
+ ClC(CCl)(Cl)Cl, 1
887
+ O=C1N(C2=CC=CC=C2)N(C(=C1N(C)C)C)C, 0
888
+ O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC=C(C=C3)O, 0
889
+ O=C1C(O)=COC(CO)=C1, 1
890
+ ClC(C(Cl)Cl)Cl, 1
891
+ C=O, 1
892
+ O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C, 0
893
+ CC(=C)C#N, 0
894
+ ClC(=C(Cl)Cl)Cl, 1
895
+ O=NN(CCN(C)C)C(=O)[NH2+]CC.[O-]N=O, 1
896
+ [H][C@@]12[C@]([H])(NC([C@H](N)C3=CC=CC=C3)=O)C(N1[C@@H]([C@@](O)=O)C(C)(C)S2)=O.O.O.O, 0
897
+ O=C(O)COC1=C(C)C=C(Cl)C=C1, 0
898
+ OC1=C(C=C(C=C1)C)/N=N/C2=CC=C(C=C2)NC(=O)C, 1
899
+ O=C(N(CCCCC)N=O)N, 1
900
+ CCC(C)=NO, 1
901
+ C1=CC=C(NC(=O)C(/N=N/C2=C(Cl)C=C(C3=CC(Cl)=C(/N=N/C(C(=O)NC4=CC=CC=C4)C(=O)C)C=C3)C=C2)C(=O)C)C=C1, 0
902
+ ClC54C(=O)C1(Cl)C2(Cl)C5(Cl)C3(Cl)C4(Cl)C1(Cl)C2(Cl)C3(Cl)Cl, 1
903
+ O(C)c1cc(CC=C)ccc1OC, 1
904
+ ClC1=CC(Cl)=C(/N=N/C(C(=O)NC2=C(C=C(C3=CC(C)=C(NC(=O)C(/N=N/C4=C(Cl)C=C(Cl)C=C4)C(=O)C)C=C3)C=C2)C)C(=O)C)C=C1, 0
905
+ CC1=NC=CN1, 1
906
+ C1(C2=CC=C(C(=C2)Cl)N=NC(C(C)=O)C(=O)NC3=C(C=C(C(=C3)OC)Cl)OC)=CC(=C(C=C1)N=NC(C(C)=O)C(=O)NC4=CC(=C(C=C4OC)Cl)OC)Cl, 0
907
+ Cl.CN(C)[C@@H]2C(\O)=C(\C(N)=O)C(=O)[C@@]3(O)C(/O)=C4/C(=O)c1c(cccc1O)[C@@](C)(O)[C@H]4C[C@@H]23, 0
908
+ C/C=C/C1=CC=C(C=C1)OC, 0
909
+ [O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O, 1
910
+ [H][C@]12N(CC=C2COC([C@@](O)(C(O)(C)C)[C@H](C)OC)=O)CC[C@@H]1OC(\C(C)=C/C)=O, 1
911
+ S=C(N(CC)CC)SSC(=S)N(CC)CC, 0
912
+ S=C([S-])NCCNC([S-])=S.[Zn+2], 0
913
+ O[C@H]1[C@@H]([C@H](O)CO)O[C@H]2[C@@H]1O[C@@H]([C@@](Cl)(Cl)Cl)O2, 0
914
+ O=C([O-])C(NN1C2=CC=C(S(=O)([O-])=O)C=C2)=C(/N=N/C3=CC=C(S(=O)([O-])=O)C=C3)C1=O.[Na+].[Na+].[Na+], 0
915
+ ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl, 0
916
+ O=CNN, 1
917
+ [O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2], 1
918
+ O=S(C1=CC=C2C(C=CC(O)=C2\N=N/C3=CC=C(S(=O)([O-])=O)C=C3)=C1)([O-])=O.[Na+].[Na+], 0
919
+ C1(C2=CC(=C(N)C=C2)C)(=CC(=C(N)C=C1)C).[H]Cl.[H]Cl, 1
920
+ S=C(S[Pb]SC(N(C)C)=S)N(C)C, 0
921
+ F/C(F)=C(\F)F, 1
922
+ [N+](=O)([O-])c1ccccc1C, 1
923
+ O=C(N(C)C)Cl, 1
924
+ O=C(C[C@@H]([C@@](O)=O)CC(O)=O)O[C@H]([C@@H](C)CCCC)[C@@H](C[C@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@H](O)[C@@H](N)C)OC(C[C@@H]([C@@](O)=O)CC(O)=O)=O, 1
925
+ OCCNC1=C(OCCO)C=C([N+]([O-])=O)C=C1, 0
926
+ C(S)(=S)N(C)C.N(C)C, 0
927
+ O=C2C1=C(CCC2)C(OC[C@@H](O)CNC(C)(C)C)=CC=C1.Cl, 0
928
+ O=C(O)\C=C/C(O)=O.O=C(NC3CC(N4C)CCC4C3)C1=C2C(CC(C)(C)O2)=CC(Cl)=C1, 0
929
+ OC2=C1[C@@](C=C(C)CC3)([H])[C@]3([H])C(C)(C)OC1=CC(CCCCC)=C2, 0
930
+ NC1=CC=CC=C1[H]Cl, 1
931
+ C[N+](CCCCCCCCCCCC)(C)[O-], 0
932
+ C1=COC=C1, 1
933
+ C1CCCO1, 1
934
+ C1(=C(C=CC=C1)N)OC.[H]Cl, 1
935
+ O=S(\N=C(NCCSCC2=CC=C(CNC)O2)/NCC(C1=CC=C(O)C=C1)O)(C)=O, 1
936
+ CN(C=O)C, 0
937
+ O=CC1=CC=CO1, 1
938
+ O=C(O)CC[C@@H](C)[C@]3([H])[C@](CC2)(C)[C@](CC3)([H])[C@@](CC4)([H])[C@@]2([H])[C@]1(C)[C@@]4([H])C[C@H](O)CC1, 0
939
+ C1(=CC=C(N)C=C1)OC.[H]Cl, 0
940
+ O=C3C[C@@H]4CC[C@@H]1[C@H](CC[C@]2(C)[C@@](C)(O)CC[C@@H]12)[C@@]4(C)C\C3=C\O, 1
941
+ CN(C)N, 1
942
+ OC1=CC(=CC2=C1C(=O)O[C@H](CCCC(=O)CCC/C=C\2)C)O, 1
943
+ C1=CC=CC=C1C(COC(N)=O)COC(N)=O, 1
944
+ NC1=C(C=CC=C1)C(=O)O, 0
945
+ N(NC)C.[H]Cl.[H]Cl, 1
946
+ O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3, 0
947
+ [O-][N+](C2=CC=C(O2)C1=CSC(NN(C)C)=N1)=O, 1
948
+ S=C([S-])N(CCCC)CCCC.[S-]C(N(CCCC)CCCC)=S.[Zn+2], 0
949
+ [Cl-].OC[P+](CO)(CO)CO, 0
950
+ C1(=N\CCN/1)C(C)OC2C(=CC=CC=2Cl)Cl.[H]Cl, 0
951
+ [O-][N+](=O)N(C)C, 1
952
+ S=C([S-])N(CC)CC.[S-]C(N(CC)CC)=S.[Zn+2], 0
953
+ OC[P+](CO)(CO)CO.[O-]S([O-])(=O)=O.OC[P+](CO)(CO)CO, 0
954
+ CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl, 1
955
+ OC(=O)C1=NN(C2=C1C=CC=C2)CC3=CC=C(C=C3Cl)Cl, 0
956
+ S=C([S-])N(C)C.[S-]C(N(C)C)=S.[Zn+2], 1
957
+ S=C(N(C)C)SSC(=S)N(C)C, 0
958
+ NN(C=O)CCC, 1
959
+ O=C(OC)C1=CCCN(C)C1.[H]Cl, 1
960
+ CC(C)(CO)CCCCCCC(C)(C)CO, 0
961
+ OC(C(SC(Cl)=C1)=C1S(N2C)(=O)=O)=C2C(NC3=NC=CC=C3)=O, 0
962
+ S=C(N(C)C)SC(=S)N(C)C, 0
963
+ O=C(C1=CC(=C(C(=C1)O)O)O)OCCC, 0
964
+ [K+].[I-], 1
965
+ C\C(C)=C/Cl, 1
966
+ C[C@@H](CC)C(=O)O[C@H]2C[C@@H](C)\C=C3\C=C/[C@H](C)[C@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@@H]23, 1
967
+ O=[N+](C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[O-], 1
968
+ CCCOC(=O)[CH]1[CH](C)CC2=C(C=C3OCOC3=C2)[CH]1C(=O)OCCC, 0
969
+ C2(=O)C(C1=CC=CC=C1)(CC)C(=O)NCN2, 1
970
+ C(=O)(/C=C/C)OC1=C(C(CCCCCC)C)C=C(C=C1[N+]([O-])=O)[N+]([O-])=O, 0
971
+ [Cl-].C/[N+](C)=C1\C=C/C(C=C1)=C(\c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C, 1
972
+ Cn3nc(CO)nc3NCCCOc2cc(CN1CCCCC1)ccc2, 1
973
+ N#[N+]C1=CC=CC=C1.F[B-](F)(F)F, 0
974
+ S1C=CC(=C1)CN(C2=NC=CC=C2)CCN(C)C, 0
975
+ OC(COC(C)(C)C)C, 1
976
+ CS(=O)(=O)OC1=C(C=C(C=C1C(C)(C)C)[N+]([O-])=O)[N+](=O)[O-], 0
977
+ Cl.Cl.Cl.Cc1ccc(cn1)C\C2=C\N/C(=N\C2=O)NCCSCc3ccc(CN(C)C)o3, 1
978
+ O=C2C=1/N=C\NC=1N(C)C(=O)N2C, 0
979
+ N1=CC=CC=C1, 1
980
+ O=NN(C(=O)N)CCC, 1
981
+ O=C1C23C4C5C6(C(=O)C7=C(O)C(C)=CC(=C7C(C6=C(C2C5O)O)=O)O)C(C4O)C(=C3C(=O)C8=C1C(O)=C(C)C=C8O)O, 1
982
+ N(CCN(C)C)(C)N=O, 1
983
+ N1C(=NC2=C1C=CC=C2)C3=CSC=N3, 0
984
+ [H][C@]12C3=CCN1CC[C@H]2OC(/C(CC([C@@](CO)(O)C(OC3)=O)=C)=C\C)=O, 1
985
+ CC=C, 0
986
+ OC(=O)[C@@H]3[C@]51C[C@@](O)(CC[C@H]1[C@@]24\C=C/[C@H](O)[C@@](C)(C(=O)O2)[C@@H]34)C(=C)C5, 0
987
+ OC[C@@H](NC(C(Cl)Cl)=O)[C@H](O)C1=CC=C(S(=O)(C)=O)C=C1, 0
988
+ CC(CO)O, 0
989
+ O=NN(CCN1N=O)CCC1, 1
990
+ N1C2=C(N3C=1/C(=C\C=C/3)C)N=C(C=C2)N, 1
991
+ Cl[Mg]Cl.O.O.O.O.O.O, 0
992
+ S=P(N1CC1)(N1CC1)N1CC1, 1
993
+ ClC1=C(Cl)C=CC([C@H]2C3=C(C=CC=C3)[C@@H](NC)CC2)=C1.Cl, 0
994
+ CC1CO1, 1
995
+ N12C3=C(C=CC(=N3)N)N=C1C=CC=C2, 1
996
+ C1(CN(N=O)CC(O1)C)C, 1
997
+ [O-]P(=O)=O.[Na+], 0
998
+ NNCCC.[H]Cl, 1
999
+ O=NN1CCN(N=O)CC1, 1
1000
+ O=C1C=C(NC(=S)N1)CCC, 1
1001
+ O=C(C(SP(=O)(OC)OC)CC(=O)OCC)OCC, 0
1002
+ CCOC(=O)N(C)N=O, 1
1003
+ CC(=S)N, 1
1004
+ O[C@@H]1[C@@](O[C@@H](O[C@H](CO)[C@@H]2Cl)[C@H](O)[C@H]2O)(CCl)O[C@H](CCl)[C@H]1O, 0
1005
+ O=C(C(SP(=S)(OC)OC)CC(=O)OCC)OCC, 0
1006
+ C1N(COC1)N=O, 1
1007
+ CC(C1=CC(=C(C=C1O)C)SC2=CC(=C(C=C2C)O)C(C)(C)C)(C)C, 0
1008
+ O=C1C=CC(=O)NN1, 0
1009
+ O=C(N(CCC1=CC=CC=C1)N=O)N, 1
1010
+ OC1=C(C=C(C=C1SC2=C(C(=CC(=C2)Cl)Cl)O)Cl)Cl, 0
1011
+ O=C(O[C@@H]1[C@@](O[C@@H](O[C@H](COC(C)=O)[C@H]2OC(C(C)C)=O)[C@H](OC(C(C)C)=O)[C@H]2OC(C(C)C)=O)(COC(C)=O)O[C@H](COC(C(C)C)=O)[C@H]1OC(C(C)C)=O)C(C)C, 0
1012
+ C1(=CC=C2C(=C1)N(C(\N=C/2C3=CC=CC=C3)=O)C(C)C)C, 0
1013
+ C1=CC(=CC=C1NNC(CC[C@@H](C(O)=O)N)=O)CO, 0
1014
+ C(=C/C=O)\[O-].[Na+], 1
1015
+ C([S-])#N.[Na+], 0
1016
+ CCCCOP(=O)(OCCCC)OCCCC, 1
1017
+ C1(=CC=C(C=C1)SC2=CC=C(C=C2)N)N, 1
1018
+ CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-], 0
1019
+ O=S(=O)([O-])[O-].O.[Mn+2], 0
1020
+ N1C=CC=C(C=1)C2N(N=O)CCC2, 1
1021
+ F[B-](F)(F)F.[Na+], 0
1022
+ O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl, 1
1023
+ OC(CO)CCl, 0
1024
+ Cl.Cl.[O-][N+](=O)c1cccc(c1)C/2C(\C(=O)OC)=C(\C)NC(\C)=C\2C(=O)OCCN3CCN(CC3)C(c4ccccc4)c5ccccc5, 0
1025
+ O=C(C1=CC=C(C=C1)N)NC2=CC=C(C=C2)N, 0
1026
+ NC(=S)NN, 0
1027
+ C1COCCO1, 1
1028
+ O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO, 0
1029
+ O=C(NC3=CC2=C(C=C3)C1=CC=C(NC(C)=O)C=C1C2)C, 0
1030
+ O=C1NC(=S)NC=C1, 1
1031
+ NC(=O)C1=NC=CN=C1, 0
1032
+ S=P(SC1C(SP(=S)(OCC)OCC)OCCO1)(OCC)OCC, 0
1033
+ OCC1CO1, 1
1034
+ NC1=C(C=CC(=C1)N)C, 1
1035
+ COC2=CC=C(C=C2)CN(CCN(C)C)C1=NC=CC=C1.OC(\C=C/C(O)=O)=O, 1
1036
+ [NH3+]C2=C(C)C=C(C3=N2)C1=C(N3)C=CC=C1.O=C([O-])C, 1
1037
+ NC1(=C(C=CC(=C1)N)C).[H]Cl.[H]Cl, 1
1038
+ S=C(N1CCCCC1)SSSSSSC(=S)N1CCCCC1, 0
1039
+ CN(C)[C@@H]2/C=C\CC[C@@]2(c1ccccc1)C(=O)OCC.OC(=O)\C=C\C(O)=O, 0
1040
+ NC1=C(C(=NC(=N1)N)CC)C2=CC=C(C=C2)Cl, 0
1041
+ C1(=CC(=C(C(=C1)N)C)N).[H]Cl.[H]Cl, 0
1042
+ O=NN(CCCCC)CCCCC, 1
1043
+ OCC(=O)[C@@]4(O)C[C@H](O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)c5c(O)c3C(=O)c2c(OC)cccc2C(=O)c3c(O)c5C4, 0
1044
+ O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O, 1
1045
+ NC1=C(C)C=C(N)C=C1.O=S(O)(O)=O, 0
1046
+ C(C1=CC=CC=C1)(C2=CC=CC=C2)OCCN(C)C.[H]Cl, 0
1047
+ O=C1C2=C(C=C(C=C2O)O)O/C(=C\1O)C3=CC(=C(C=C3)O)O.O.O, 0
1048
+ CN1C2=C(C=C(C=C2)Cl)C(=NCC1=O)C3=CC=CC=C3, 0
1049
+ N(C1=CC=C(C=C1)NC2=CC=CC=C2)C3=CC=CC=C3, 0
1050
+ Cl.CC(C)(C)NCC(O)CO/C1=C/N(C)C(=O)c2ccccc12, 0
1051
+ S=P(OC1=NC(=NC(=C1)C)C(C)C)(OCC)OCC, 0
1052
+ N#CC(C1=CC=CC=C1)C2=CC=CC=C2, 0
1053
+ [Sn+2].[Cl-].[Cl-], 0
1054
+ [Na+].[Na+].OC(=O)[C@]5(C)C[C@H]6/C7=C/C(=O)[C@H]4[C@@](C)(CC[C@@H]3[C@]4(C)CC[C@H](OC2O[C@H](C([O-])=O)[C@@H](O)[C@H](O)[C@H]2O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C3(C)C)[C@]7(C)CC[C@@]6(C)CC5, 0
1055
+ O=[Ti]=O, 0
1056
+ C(/C1=CC=C(C=C1)N(CC2=CC(=CC=C2)S(=O)(=O)[O-])CC)(=C3\C=C/C(C=C3)=[N+](\CC4=CC(=CC=C4)S(=O)(=O)[O-])CC)C5=CC=CC=C5.[Na+], 1
1057
+ C(C(=O)[O-])(O[Ti](OC(C(=O)[O-])=O)=O)=O.[K+].[K+], 0
1058
+ Cl.CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2Cc3ccccc3C[C@H]2C(O)=O, 0
1059
+ O=C(OC1=CC=CC=C1)OC2=CC=CC=C2, 0
1060
+ [Ti+2](C1=CC=CC1)C2(=CC=CC2).[Cl-].[Cl-], 0
1061
+ C(/C1=C(C=C(C=C1)O)S(=O)(=O)[O-])(C2=CC=C(C=C2)N(CC3=CC(=CC=C3)S(=O)(=O)[O-])CC)=C4/C=C/C(C=C4)=[N+](\CC5=CC(=CC=C5)S(=O)(=O)[O-])CC.[Na+].[Na+], 0
1062
+ Cl.O=C(c2cn(C)c1ccccc12)[C@H]3CC=4N\C=N/C=4CC3, 0
1063
+ O1C2=C(C=CC=C2)OC3=CC=CC=C13, 0
1064
+ O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O, 1
1065
+ C1(=C(C)C2OC(CCC=2C(=C1OC(=O)C)C)(CCCC(CCCC(CCCC(C)C)C)C)C)C, 0
1066
+ CC1=CC(C4=CC(C)=C(/N=N/C5=CC=C(OS(=O)(C6=CC=C(C)C=C6)=O)C=C5)C=C4)=CC=C1/N=N/C2=C(O)C=CC3=CC(S(=O)([O-])=O)=CC(S(=O)([O-])=O)=C23.[Na+].[Na+], 1
1067
+ N1(C2=CC=CC=C2)C(C(N(CS(=O)(=O)[O-])C)=C(N1C)C)=O.[Na+], 1