Chem/test_data/NCI_regress.Lip.csv

2 CC1=CC(=O)C=CC1=O,2,0,2,0
3 S(SC1=NC2=CC=CC=C2S1)C3=NC4=C(S3)C=CC=C4,6,0,6,3
6 NC1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O,3,1,3,0
7 OC(=O)C1=C(C=CC=C1)C2=C3C=CC(=O)C(=C3OC4=C2C=CC(=C4Br)O)Br,4,2,7,2
8 CN(C)C1=C(Cl)C(=O)C2=C(C=CC=C2)C1=O,3,0,4,1
9 CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)[N+]([O-])=O,4,0,5,1
10 CC(=NO)C(C)=NO,4,2,4,1
11 C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3,0,0,1,3
12 CC(C)(C)C1=C(O)C=C(C(=C1)O)C(C)(C)C,2,2,2,2
13 CC1=NN(C(=O)C1)C2=CC=CC=C2,3,0,3,1
14 NC1=CC=NC2=C1C=CC(=C2)Cl,2,1,3,0
16 O=CC1=C2C=CC=CC2=CC3=C1C=CC=C3,1,0,1,1
18 CCCCCCCCCCCCCCCC1=C(N)C=CC(=C1)O,2,2,2,14
19 C(COC1=C(C=CC=C1)C2=CC=CC=C2)OC3=CC=CC=C3C4=CC=CC=C4,2,0,2,7
21 CC(=O)NC1=NC2=C(C=C1)C(=CC=N2)O,5,2,5,2
22 CC1=C2C=CC(=NC2=NC(=C1)O)N,4,2,4,0
24 CC1=CC(=NC=C1)N=CC2=CC=CC=C2,2,0,2,2
25 C[N+](C)(C)CC1=CC=CC=C1,0,0,1,2
26 C[N+](C)(C)C(=O)C1=CC=CC=C1,1,0,2,2
27 ICCC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,0,0,1,5
28 CC1=CC(=C(C[N+](C)(C)C)C(=C1)C)C,0,0,1,2
29 C[C](O)(CC(O)=O)C1=CC=C(C=C1)[N+]([O-])=O,4,2,6,4
30 CC1=CC=C(C=C1)C(=O)C2=CC=C(Cl)C=C2,1,0,2,2
31 ON=CC1=CC=C(O)C=C1,3,2,3,1
32 CC1=CC(=C(N)C(=C1)C)C,1,1,1,0
33 CC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)[N+]([O-])=O,3,0,4,3
34 CC(O)(C1=CC=CC=C1)C2=CC=CC=C2,1,1,1,2
35 ON=CC1=CC(=CC=C1)[N+]([O-])=O,4,1,5,2
36 OC1=C2C=CC(=CC2=NC=C1[N+]([O-])=O)Cl,4,1,6,1
37 CC1=CC=CC2=NC=C(C)C(=C12)Cl,1,0,2,0
38 CCC(CC)([CH](OC(N)=O)C1=CC=CC=C1)C2=CC=CC=C2,2,1,4,7
39 ON=C(CC1=CC=CC=C1)[CH](C#N)C2=CC=CC=C2,3,1,4,4
40 O[CH](CC1=CC=CC=C1)C2=CC=CC=C2,1,1,2,3
41 COC1=CC=C(CC2=CC=C(OC)C=C2)C=C1,2,0,2,4
42 CN(C)[CH](C1=CC=CC=C1)C2=C(C)C=CC=C2,1,0,2,3
43 COC1=CC(=C(N)C(=C1)[N+]([O-])=O)[N+]([O-])=O,6,1,8,3
44 NN=C(C1=CC=CC=C1)C2=CC=CC=C2,2,1,2,2
45 COC1=CC=C(C=C1)C=NO,3,1,3,2
46 C1=CC=C(C=C1)C(N=C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4,1,0,1,5
47 C1=CC=C(C=C1)N=C(C2=CC=CC=C2)C3=CC=CC=C3,1,0,1,3
48 CC1=C(C2=CC=CC=C2)C(=C3C=CC=CC3=N1)O,2,1,2,1
49 CCC1=[O+][Cu]2([O+]=C(CC)C1)[O+]=C(CC)CC(=[O+]2)CC,0,0,5,4
50 OC(=O)[CH](CC1=CC=CC=C1)C2=CC=CC=C2,1,1,3,4
52 CC1=C(C2=CC=CC=C2)C(=C3C=CC=CC3=N1)OC4=CC=CC=C4,2,0,2,3
53 N#C[CH](C(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3,1,0,2,4
55 CC(=O)[CH]1CC2=C(C=CC=C2)C1=O,2,0,3,1
56 O=S(CC1=CC=CC=C1)CC2=CC=CC=C2,1,0,2,4
57 C[CH](C1=CC=CC=C1)[C](C)(C#N)C2=CC=CC=C2,1,0,2,3
59 N(C(C1=CC=CC=C1)C2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4,1,1,1,6
60 OC1=C2C=CC=CC2=C(N=N1)C3=CC=CC=C3,3,1,3,1
61 CC(C)(C(N)=O)C1=CC=CC=C1,1,1,2,2
62 OC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,1,1,2,4
63 CCC[N+](CCC)(CCC)CC1=CC=CC=C1,0,0,1,8
64 CC1=CC(=C(CC(=O)C2=CC=CC=C2)C(=C1)C)C,1,0,1,3
65 COC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,1,0,1,4
66 CCC(CC)(CC)[CH](OC(=O)C1=C(C=CC=C1)C(O)=O)C2=CC=CC=C2,3,1,5,9
67 CC(=O)C(CC1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,1,0,1,5
68 O=S(=O)(CC1=CC=CC=C1)CC2=CC=CC=C2,2,0,3,4
69 CC(C)(C)OC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2,2,0,2,5
70 N#CC(CC1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,1,0,1,4
71 CC(=CC1=CC=CC=C1)C2=CC=CC=C2,0,0,0,2
72 N#C[CH](CC1=CC=CC=C1)C2=CC=CC=C2,1,0,2,3
73 C[C](O)([CH](C(O)=O)C1=CC=CC=C1)C2=CC=CC=C2,2,2,4,4
74 C[CH]([CH](C(O)=O)C1=CC=CC=C1)C2=CC=CC=C2,1,1,4,4
75 ON=CC1=CC=C(Cl)C=C1,2,1,3,1
76 COC(C1=CC=CC=C1)C2=CC=CC=C2,1,0,1,3
77 O=C(NC(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3,2,1,2,5
78 C[N+](C)(CC1=CC=CC=C1)CC2=CC=CC=C2,0,0,1,4
79 C1C(=[O+][Cu]2([O+]=C(CC(=[O+]2)C3=CC=CC=C3)C=CC4=CC=CC=C4)[O+]=C1C5=CC=CC=C5)C=CC6=CC=CC=C6,0,0,5,6
81 CCOC(=O)C(NC(=O)C1=CC=CC=C1)C(=O)OCC,6,1,6,9
82 NC1=CC=C(Cl)N=C1,2,1,3,0
83 C1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3,1,0,1,3
84 CCOC(=O)C1=C(O)C2=CC=C(Cl)C(=C2N=C1)C,4,1,5,3
85 CCN(CC)C(=O)C=CC1=CC=CC=C1,2,0,2,5
86 C[N+](C)(C)CC1=CC=C(C=C1)[N+]([O-])=O,2,0,4,3
87 C[N+](C)(C)CC1=CC=CC(=C1)[N+]([O-])=O,2,0,4,3
88 O=C(C[CH](N1CCCCC1)C2=CC=CC=C2)C3=CC=CC=C3,2,0,3,5
89 COC(N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2,2,0,2,4
90 CN(C)CCC(=O)C1=CC=CC=C1,2,0,2,4
92 CC1=C(CO)C=CC=C1,1,1,1,1
93 CCN(CC)CCC(=O)OC,3,0,3,6
94 Cl[CH](CC1=CC=CC=C1)C2=CC=CC=C2,0,0,2,3
95 CC(C)CC(=O)CC(C)=O,2,0,2,4
96 CCN(CC)CCC#N,2,0,2,4
97 COC1=CC=C(CC#N)C=C1,2,0,2,2
98 CN(CC1=CC=CC=C1)C2=CC=CC=C2,1,0,1,3
99 COC1=CC=C(C=C1)C(C)(C)C#N,2,0,2,2
100 CCC(CC)([CH](O)C1=CC=CC=C1)C2=CC=CC=C2,1,1,2,5
101 CC(OC(=O)C1=CC=CC=C1)=CC2=CC=CC=C2,2,0,2,4
102 CCN(CC)C(C)=O,2,0,2,3
103 CCCCO[CH](N1CCCCC1)C2=CC=CC=C2,2,0,3,6
104 CCCCCCCCN(CC)CC,1,0,1,9
105 CCO[CH](C)C1=CC=CC=C1,1,0,2,3
106 CCN(CC)C(=O)CC,2,0,2,4
107 CCCCOC(OCCCC)C1=CC=CC=C1,2,0,2,9
108 C[Si](C)(C)CC1=CC=CC=C1,0,0,1,2
109 CCN(CC)CCCCCCNC1=C2C=CC(=CC2=NC=C1)Cl,3,1,4,10
110 CC(=O)C1=CC(=C(O)C(=C1)C)C,2,1,2,1
111 CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N(CC)CC,5,0,6,7
112 CC(=O)C1=CC=NC=C1,2,0,2,1
118 CC(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F,20,0,20,16
119 CC(C)(C)O[Si](OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)…
120 FC(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C1=C(C=CC=C1)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F,20,0,20,14
121 CN1C2=C(SC3=C1C=CC=C3)C=CC=C2,2,0,2,0
122 CCN1C2=C(SC3=C1C=CC=C3)C=CC=C2,2,0,2,1
123 CCN1C2=C(C=CC=C2)[S](=O)C3=C1C=CC(=C3)[N+]([O-])=O,4,0,6,2
124 CN1C2=C(C=CC=C2)S(=O)C3=C1C=CC=C3,2,0,3,0
125 ClCC(=O)C1=CC2=C(SC3=CC=CC=C3N2)C=C1,3,1,4,2
126 CC[N+]([O-])(CC)CCCN1C2=C(C=CC=C2)S(=O)C3=C1C=CC=C3,3,0,5,6
127 COC(=O)C1=C2NC3=CC=CC=C3SC2=CC=C1,4,1,4,2
128 CC(=O)N1C2=C(SC3=C1C=C(C=C3)C(=O)CCl)C=CC=C2,4,0,5,3
129 CC(=O)N1C2=C(SC3=C1C=CC4=C3C=CC=C4)C=CC=C2,3,0,3,1
130 S1C2=CC3=CC=CC=C3C=C2N=C1C4=CC=CC=C4,2,0,2,1
131 O=C1CSC2=C(N1)C=CC=C2,3,1,3,0
133 CCN(CC)N=O,3,0,3,3
135 CC(C)CN(CC(C)C)N=O,3,0,3,5
136 CCCCN(CC)N=O,3,0,3,5
137 CCCC[CH](CC)CN(C[CH](CC)CCCC)N=O,3,0,5,13
138 CN(N=O)C1=CC=CC=C1,3,0,3,2
141 CCCCOC(=O)C=CC(=O)OCCCC,4,0,4,10
144 OC(=O)C=CC(=O)C1=CC=CC=C1,2,1,3,3
145 NC1=C(C=CC=C1)C(O)=O,2,2,3,1
146 OP(O)(=O)C1=CC=CC=C1,1,2,4,1
147 OS(=O)(=O)C1=CC=CC=C1,2,1,4,1
148 NC1=C(C=CC=C1)S(O)(=O)=O,3,2,5,1
149 OS(=O)(=O)C1=CC(=C(Cl)C(=C1)[N+]([O-])=O)[N+]([O-])=O,6,1,11,3
150 OC(=O)C1=CC=CC=C1,1,1,2,1
152 CCCCC(=CC1=CC(=C(O)C(=C1)Cl)Cl)C(O)=O,2,2,5,5
153 OC(=O)C(CC1=CC=CC=C1)=CC2=CC(=C(O)C(=C2)I)I,2,2,5,4
154 CCCCC(=CC1=CC(=C(O)C(=C1)I)I)C(O)=O,2,2,5,5
155 CCCCCCC(=CC1=CC=C(O)C=C1)C(O)=O,2,2,3,7
156 OC(=O)C(=CC1=CC(=C(O)C(=C1)Br)Br)C2=CC=C(I)C=C2,2,2,6,3
157 OC(=O)C(=CC1=CC(=C(O)C(=C1)Cl)Cl)C2=CC=C(I)C=C2,2,2,6,3
158 OC(=O)C(=CC1=CC(=C(O)C(=C1)I)I)C2=CC=C(I)C=C2,2,2,6,3
159 CC(=CC1=CC=C(O)C=C1)C(O)=O,2,2,3,2
160 OC(=O)C(=CC1=C(O)C(=CC(=C1)Br)Br)C2=CC=CC=C2,2,2,5,3
161 OC(=O)C(=CC1=CC(=C(O)C(=C1)Br)Br)C2=CC=CC=C2,2,2,5,3
162 OC(=O)C(=CC1=CC(=C(O)C(=C1)Cl)Cl)C2=CC=CC=C2,2,2,5,3
163 OC(=O)C(=CC1=CC=CC(=C1)O)C2=CC=CC=C2,2,2,3,3
164 NC1=CC(=C(C=C1)C=CC2=C(C=C(N)C=C2)S(O)(=O)=O)S(O)(=O)=O,6,4,10,4
168 CC(C)[CH](Br)C(O)=O,1,1,4,2
169 NC1=C2C=CC=CC2=C(C=C1)S(O)(=O)=O,3,2,5,1
170 CCOC(=O)N(C1=CC=CC=C1)C2=CC3=C(C=C2)C(=CC(=C3)S(O)(=O)=O)O,6,2,8,6
171 CCOP(=O)(NC1=CC(=CC=C1)Cl)OCC,4,1,6,6
172 OC(=O)C1=CC=CC=N1,2,1,3,1
177 OC(=O)C1=NC(=CC=C1)C(O)=O,3,2,5,2
178 OC(=O)C1=CC=C(N=C1)C(O)=O,3,2,5,2
180 CC(=O)C(O)=O,2,1,3,1
181 OC(=O)C1=C(O)C=CC=C1,2,2,3,1
182 OC(=O)C1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O,6,2,9,3
183 OC(=O)C1=C(O)C(=CC=C1)[N+]([O-])=O,4,2,6,2
184 OC(=O)C1=CC(=CC=C1O)[N+]([O-])=O,4,2,6,2
189 CC1=C(NC(=O)OCCCl)C=CC=C1,3,1,4,5
190 ClCCOC(=O)NC1=CC=CC=C1,3,1,4,5
192 CC1=CC=C(S)C=C1,1,1,1,0
193 [O-][N+](=O)C1=CC(=C(SSC2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O)C=C1)[N+]([O-])=O,10,0,14,7
195 O=C(C1=CC=CC=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4,1,0,1,5
197 O=C(C=CC1=CN=CC=C1)C2=CC=CC=C2,2,0,2,3
198 O=C(C=CC1=NC=CC=C1)C2=CC=CC=C2,2,0,2,3
199 C[CH]([CH](O)C1=CC=CC=N1)C(=O)C2=CC=CC=C2,3,1,5,4
200 CC[C](C)(O)C#C[C]1(O)CCCC[CH]1C,2,2,3,1
201 CC(=O)NC1=CC(=CC(=C1)C)C,2,1,2,2
202 OS(=O)(=O)C1=C2C(=O)C3=CC=CC(=C3C(=O)C2=CC=C1)S(O)(=O)=O,6,2,10,2
203 OS(=O)(=O)C1=C2C(=O)C3=C(C=CC=C3C(=O)C2=CC=C1)S(O)(=O)=O,6,2,10,2
204 [O-][N+](=O)C1=C(SSC2=C(C=CC=C2)[N+]([O-])=O)C=CC=C1,6,0,8,5
205 ClC1=CC=C(C=N1)N=CC2=CC=CC=C2,2,0,3,2
206 OC(=O)C1=C(NC(=O)NC2=C(C=CC=C2)C(O)=O)C=CC=C1,5,4,7,6
207 CC(C)(O)C1=CC=CC2=C(C=CC=C12)C(C)(C)O,2,2,2,2
208 COC(=N)CCOC(=O)C1=CC=CC=C1,3,1,4,6
209 CC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C)C=C2,2,0,3,2
210 O=C(SSC(=O)C1=CC=CC=C1)C2=CC=CC=C2,4,0,4,5
211 CC(C)(CCC(O)=O)CCC(O)=O,2,2,4,6
212 OC(=O)CC1=CC=C(SSC2=CC=C(CC(O)=O)C=C2)C=C1,4,2,6,7
213 ClS(=O)(=O)C1=CC=C(OC2=CC=C(C=C2)S(Cl)(=O)=O)C=C1,5,0,9,4
214 OC(=O)C1=C(SSC2=C(C=CC=C2)C(O)=O)C=CC=C1,4,2,6,5
215 CC(=O)C1=CC=C(OC2=CC=C(C=C2)C(C)=O)C=C1,3,0,3,4
216 CCCC(=O)OC1=C(C=CC=C1)C(O)=O,3,1,4,5
217 CC(C)C1=CC=C(C=CC(O)=O)C=C1,1,1,2,3
218 CC(=O)NC1=CC=C(C=C1)S(N)(=O)=O,4,2,6,3
220 C[CH](O)C1=CC=C(OC2=CC=C(C=C2)[CH](C)O)C=C1,3,2,5,4
221 CCCCCCCCCCCC(=O)NC1=CC=C(SSC2=CC=C(NC(=O)CCCCCCCCCCC)C=C2)C=C1,6,2,6,27
223 BrC1=CC=C(C=C1)C(=O)CCC(=O)C2=CC=C(Br)C=C2,2,0,4,5
224 CCCCCC(=O)OC1=C(C=CC=C1)C(O)=O,3,1,4,7
225 CC(=S)N1CCCCC1,2,0,2,1
226 CC(=O)C1=CC=CC2=C(C=CC=C12)C(C)=O,2,0,2,2
228 CC1=CC=C(C=C1)S(=O)(=O)CC2=CC=CC=C2,2,0,3,3
230 SC1=C2C=CC=C(S)C2=CC=C1,2,2,2,0
231 CC(=C)C[C](C)(O)C1=C2C=CC=CC2=CC=C1,1,1,1,3
232 NC1=CC=C(C=C1)C(=O)C=CC2=NC=CC=C2,3,1,3,3
236 CC(=O)OCCC#N,3,0,3,3
238 O=C(OCCC#N)C1=CC=CC=C1,3,0,3,4
240 CC(=O)N1CCCCC1,2,0,2,1
244 CC(=O)C[CH](SCCSCCS[CH](CC(C)=O)C1=CC=CC=C1)C2=CC=CC=C2,5,0,7,14
245 CO[CH]([CH]([Hg]Br)C(=O)O[CH]1C[CH]2CC[C]1(C)C2(C)C)C3=CC=CC=C3,3,0,9,7
246 O=C(CC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4,1,0,1,6
247 CC(C)CSC(C)=S,2,0,2,3
248 NC1=CC(=C(Cl)C=C1)Cl,1,1,3,0
250 CC(=NNP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2)C3=CC=C(Cl)C=C3,5,1,7,7
251 NP(N)(=O)C1=CC=CC=C1,1,2,4,1
255 O=P(NC1CCCCC1)(OC2=CC=CC=C2)OC3=CC=CC=C3,4,1,5,6
257 CCO[P](N)(=O)C1=CC=CC=C1,2,1,4,3
259 NNP(=S)(NN)C1=CC=CC=C1,5,4,6,3
260 NNC(=S)NNC1=CC=CC=C1,5,4,5,4
262 CC(=O)CC(C)(C)NNC(N)=S,4,3,5,5
263 O=P(NC1=CC=CC=C1)(NC2=CC=CC=C2)NC3=CC=CC=C3,4,3,5,6
266 OC1=C(C=CC=C1)C=NNC(=O)NC2=NN=NN2,9,4,9,5
268 NC(=S)NN=CC1=CC=CC=C1,3,2,4,3
269 CC(=NNC(=S)NN=C(C)C1=CC=CC=C1)C2=CC=CC=C2,5,2,5,6
270 CC(=NN=C(C)C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2,2,0,4,3
274 N#CC1=C2C=CC=CC2=NC3=CC=CC=C13,2,0,2,0
275 ClC1=CC=C(C=C1)C(=O)C(=O)C2=CC=C(Cl)C=C2,2,0,4,3
276 O=C(NCCCCCCNC(=O)C1=CC=CC=C1)C2=CC=CC=C2,4,2,4,11
277 O=C(C[CH](N1CCN(CC1)CC2=CC=CC=C2)C(=O)C3=CC=CC=C3)C4=CC=CC=C4,4,0,5,8
278 OC(=O)C1=CC=C(Cl)N=C1,2,1,4,1
279 OC1=C(C2CCCCC2)C(=O)C3=C(C=CC=C3)C1=O,3,1,3,1
280 O=C([CH](CC1=CC=CC=C1)N2CCCCC2)C3=CC=CC=C3,2,0,3,5
281 CCCCN(CCCC)CCCNC1=C2CCCCC2=NC3=C1C=CC=C3.OP(O)(O)=O,4,4,8,11
282 ClC1=CC(=C2NC(=CC2=C1)C3=CC=CC=C3)Cl,1,1,3,1
283 NNC1=C(C=CC=C1)C(O)=O,3,3,4,2
284 NC1=CC(=CC(=C1)N)[N+]([O-])=O,4,2,5,1
285 NC1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O,5,1,7,2
286 CC1(C)[CH]2CC[C]1(C)C(=O)C2=O,2,0,3,0
287 CC1=CC=CC(=C1N)[N+]([O-])=O,3,1,4,1
288 CCOC(OCC)C1=CC=CC=C1,2,0,2,5
290 CC1=CC(=C(Br)C=C1)[N+]([O-])=O,2,0,4,1
291 BrC1=CC(=C2NC(=CC2=C1)C3=CC=CC=C3)Br,1,1,3,1
292 O=C1OC(=NC1=CC2=CC=CC=C2)C3=CC=CC=C3,3,0,3,2
294 CC1=CC(=CC=C1I)[N+]([O-])=O,2,0,4,1
295 CC1=CC(=C(I)C=C1)[N+]([O-])=O,2,0,4,1
296 OC(=O)CCCC1=CC=CC=C1,1,1,2,4
297 CC1=CC(=C(O)C=C1)C(=O)C2=CC=CC=C2,2,1,2,2
298 CC1=C(O)C=CC(=C1)C(=O)C2=CC=CC=C2,2,1,2,2
299 OC(=O)C(=CC1=CC=CC=C1)C#N,2,1,3,2
300 CC(=O)NC1=C(C=C(I)C=C1)C(O)=O,3,2,5,3
302 OC(=O)CC1=CC2=C(C=CC=C2)C=C1,1,1,2,2
304 ClC1=CC=CC2=C1NNC2=O,3,2,4,0
306 NC1=C(Br)C=CC=C1Br,1,1,3,0
307 CC(=O)NC1=CC(=CC(=C1)C)Br,2,1,3,2
309 BrC1=CC(=CC(=C1)NNC2=CC(=CC(=C2)Br)Br)Br,2,2,6,3
310 CC1=C(NNC2=C(C)C=CC=C2)C=CC=C1,2,2,2,3
311 C1=CC=C(C=C1)C2=CC=C(C=C2)N=NC3=CC=C(C=C3)C4=CC=CC=C4,2,0,2,4
312 ClCC(=O)NC1=CC=CC=C1,2,1,3,3
313 O=C([CH]([CH](N1CCOCC1)C2=CC=CC=C2)N3CCOCC3)C4=CC=CC=C4,5,0,7,6
314 CN(N=O)S(=O)(=O)C1=CC=C(C)C=C1,5,0,6,3
315 O=C(NCC1=CC=CC=C1)C(=O)NCC2=CC=CC=C2,4,2,4,7
316 CC(=O)N([CH](C1=CC=CC=C1)C(=O)C2=CC=CC=C2)C3=CC=CC=C3,3,0,4,6
317 C1=CC=C(C=C1)C=CC=CC2=CC=CC=C2,0,0,0,3
319 O[CH]1CCN(CC2=CC=CC=C2)C1=O,3,1,4,2
321 CC(=O)N(CC(=O)N(CC(O)=O)C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2,5,1,8,8
322 CCOC(=O)C(=O)N(CCC(O)=O)C1=CC=CC=C1,5,1,6,8
323 OC1=C(C=CC=C1)C2=NCCN2,3,2,3,1
324 BrCC(=O)[CH](Br)[CH](Br)C1=CC=CC=C1,1,0,6,4
325 OCCNCCNC(=O)C1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O,9,4,11,9
326 COC(=O)[CH]1CN(CC2=CC=CC=C2)C(=O)C1=O,5,0,6,4
328 CCOC(=O)[CH]1CN(CC)C(=O)C1=O,5,0,6,4
332 CCOC(=O)[CH]1CN(CC(C)C)C(=O)C1=O,5,0,6,5
334 CCOC(=O)[CH]1CN(C(=O)C1=O)C2=CC=CC=C2,5,0,6,4
335 CCOC(=O)[CH]1CN(CC2=CC=CC=C2)C(=O)C1=O,5,0,6,5
336 CCOC(=O)[CH]1CN(CCC2=CC=CC=C2)C(=O)C1=O,5,0,6,6
337 CC(C)N(N=O)C(C)C,3,0,3,3
339 O=NN(CC1=CC=CC=C1)CC2=CC=CC=C2,3,0,3,5
343 CC1=CC(=CC(=C1O)C)C(=O)C2=CC=CC=C2,2,1,2,2
344 CCC(CC)(C#N)C1=CC=CC=C1,1,0,1,3
347 [O-][N+](=O)C1=C2N=CC=CC2=CC=C1,3,0,4,1
348 CCCC[CH](CC)C(=O)CC(C)=O,2,0,3,7
349 CC(=O)CCC1=CC=C(Cl)C=C1,1,0,2,3
350 COC1=CC=C(C)C(=C1)CN(C)C,2,0,2,3
351 CC(C)(C1=CC=CC=C1)[N+](C)(C)C,0,0,1,2
353 C[N+](C)(C)CC1=C(C[N+](C)(C)C)C=CC=C1,0,0,2,4
354 CCN(CC)CCCNC1=C2C=C(OC)C=CC2=NC3=C1C=CC(=C3)Cl,4,1,5,8
355 COCC(=O)C1=CC=CC=C1,2,0,2,3
356 CCN(CC)CCC[CH](C)NC1=C2C=C(C)C(=CC2=NC=C1C)Cl.OP(O)(O)=O,4,4,10,8
357 CCCCCC(=O)CC(=O)CC,2,0,2,7
358 CCC(CC)(CC)[CH](O)C1=CC=CC=C1,1,1,2,5
359 CC(C)(C)OC(=O)C[CH](O)C1=CC=CC=C1,3,1,4,5
360 ClC1=C2NC3=C(Cl)C(=CC(=C3SC2=C(Cl)C=C1)Cl)C#N,3,1,7,0
361 CN(C)C1=CC=C(C=CC(=O)C2=CC=CC=C2)C=C1,2,0,2,4
362 CCCCN(CCCC)C(=O)C[C](C)(O)C1=CC=CC=C1,3,1,3,10
363 CCOC(=O)[CH](C#N)C1=CC=CC=C1,3,0,4,4
364 CN(C)C(C1=CC=CC=C1)C2=CC=CC=C2,1,0,1,3
365 O[CH](C1=CC=C(Cl)C=C1)C(=O)C2=CC=C(Cl)C=C2,2,1,5,3
366 CCCC(=O)CC(=O)CC(C)C,2,0,2,6
367 CCN(CC)CCCC#N,2,0,2,5
368 CC[CH](C(=O)OC)C(=O)C1=CC=CC=C1,3,0,4,5
369 CC(=O)NC1=CC=C(C=C1)C(=O)[CH]([CH](N2CCOCC2)C3=CC=CC=C3)N4CCOCC4,7,1,9,8
370 O=C([CH]([CH](N1CCOCC1)C(=O)C2=CC=CC=C2)N3CCOCC3)C4=CC=CC=C4,6,0,8,7
371 O=C(C=CC1=CC=CC=C1)C2=CC=C(C=C2)N=CC3=CC=CC=C3,2,0,2,5
372 NC1=CC=C(C=C1)C(=O)C=CC2=CC=CC=C2,2,1,2,3
373 CCOC(=O)NC1=CC=C(C=C1)C(=O)C=CC2=CC=C(C=C2)N(C)C,5,1,5,8
374 CN(C)C1=CC=C(C=CC(=O)C2=CC=C(NC(C)=O)C=C2)C=C1,4,1,4,6
375 CCN(CC)C1=CC=C(C=CC(=O)C2=CC=C(NC(C)=O)C=C2)C=C1,4,1,4,8
376 CCCCOC1=CC=C(NC[S](=O)=O)C=N1,5,1,6,7
377 NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CS2.C=O,7,2,8,3
378 OC1=C(CCCC2=CC=C(OC3=CC=CC=C3)C=C2)C(=O)C4=C(C=CC=C4)C1=O,4,1,4,6
379 OC(=O)C1=C(Cl)N=CC=C1,2,1,4,1
380 OC(=O)CSC1=C(C=CC=C1)C(O)=O,3,2,5,4
381 O=C1C2=C(CCCC2)C(=O)C3=C1C=CC=C3,2,0,2,0
384 NC1=CC=C(C=N1)C(O)=O,3,2,4,1
386 [O-][N+](=O)C(=CC1=CC=CC=C1)C2=CC=CC=C2,2,0,3,3
387 OC(=O)C1=C2C=CC=CC2=NC3=C1C=CC=C3,2,1,3,1
388 C[CH]1CCN(CC1)[CH](CC(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3,3,0,5,6
389 OCCN[CH]([CH](O)C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2,3,3,7,6
390 C[CH]1CCCCN1[CH](CC(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3,3,0,5,6
391 OCCN[CH](C(=O)C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2,3,2,6,6
395 [O-][N+](=O)N1C(=O)C2=C(C=CC=C2)C1=O,5,0,6,1
396 OCC1=CC=CC=C1.[O-][N+](=O)N2C(=O)C3=C(C=CC=C3)C2=O,6,1,7,2
397 CCCC[CH](CC)C=CC1=NC2=C(C=CC=C2)C=C1,1,0,2,6
398 O=P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,1,0,2,3
399 N#CCCN1C2=C(C=CC=C2)C3=CC=CC=C13,2,0,2,2
400 OC(=O)CCN1C2=C(C=CC=C2)C3=CC=CC=C13,2,1,3,3
401 OC(=O)CC1=C(F)C=CC=C1,2,1,3,2
402 OC(=O)CC1=CC=C(F)C=C1,2,1,3,2
405 O[CH](C1=NC2=CC=CC=C2N1)C3=CC=CC=C3,3,2,4,2
406 OC(=O)C(OC1=CC=CC=C1)OC2=CC=CC=C2,3,1,4,5
407 CC(=O)C1=CC2=C(C=C1)C3=CC=CC=C3S2,2,0,2,1
408 CC(=O)C1=CC2=C(C=C1)C3=CC=C(C=C3S2)C(C)=O,3,0,3,2
409 COC(=O)C1=C(Br)C(=CC=C1)[N+]([O-])=O,4,0,6,3
410 O=S1(=O)C2=CC=CC=C2OC3=C1C=CC=C3,3,0,4,0
411 CCCCCCCCCCCCOC1=CC=C(C=C1)C(O)=O,2,1,3,13
412 C[CH](CCN=CC1=C(O)C=CC=C1)N=CC2=C(O)C=CC=C2,4,2,5,6
413 CCO.CCSC1=NC(=CC(=N1)O)C=O,6,2,6,3
416 CC(C)N(C(C)C)[P](=O)(O[P](=O)(N(C(C)C)C(C)C)C1=CC=C(C=C1)[N+]([O-])=O)C2=CC=C(C=C2)[N+]([O-])=O,9,0…
417 NC1=CC=C(C=C1)P(O)(O)=O,2,3,5,1
419 OP(O)(=O)C1=CC(=CC=C1)[N+]([O-])=O,3,2,7,2
420 OP(O)(=O)C1=CC=C(C=C1)[N+]([O-])=O,3,2,7,2
422 CCOC(=O)[CH](C(C)C)C(=O)CC(C)C,3,0,4,7
426 COC1=C(N)C=CC(=C1)N=NC2=C(OC)C=CC=C2,5,1,5,4
427 OC1=CC(=C(O)C=C1)Cl,2,2,3,0
431 NC1=CC=CC=N1,2,1,2,0
432 Cl[Sb](Cl)(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,0,0,3,3
433 CN(C)C1=CC=C(C=C1)C2=CC=C(C=C2)N(C)C,2,0,2,3
435 ClC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,0,0,1,3
436 CC[N+]1=C2C=CC=CC2=CC=C1,0,0,1,1
438 CC1=C(OP(=O)(OC2=C(C)C=CC=C2)OC3=C(C)C=CC=C3)C=CC=C1,4,0,5,6
439 S1C2=CC=CC=C2SC3=C1C=CC=C3,2,0,2,0
441 CC(C)(N)CO,2,2,2,1
444 CC(=O)NC1=CC=C(Cl)C=C1,2,1,3,2
448 ClN=C1C=CC(=O)C=C1,2,0,3,0
450 CC1=C(N)N=CC=C1,2,1,2,0
453 CC(C)CCS(O)(=O)=O,2,1,4,3
455 CCC(C)(C)C1=C(O)C=C(C(=C1)O)C(C)(C)CC,2,2,2,4
456 CC(C)=NNC(N)=O,3,2,4,2
458 NC1=CC=CC2=C1C(=O)C3=C(C=CC=C3)C2=O,3,1,3,0
460 CC1=CC(=NC(=C1)C)C,1,0,1,0
463 COC1=CC2=C(C=C1OC)[C]34CCN5CC6=CCO[CH]7CC(=O)N2[CH]3[CH]7[CH]6C[CH]45.OS(O)(=O)=O,8,2,16,2
464 O1C2=CC=CC=C2SC3=C1C=CC=C3,2,0,2,0
465 C1=CC=C(C=C1)[Bi](C2=CC=CC=C2)C3=CC=CC=C3,0,0,1,3
466 CCC[C](C)(CC)C(O)=O,1,1,2,4
467 CCCCC(CC)(CC)C(O)=O,1,1,2,6
469 CCCCCCCCC(CC)(CC)C(O)=O,1,1,2,10
470 CCCCCCCC[C](CC)(CCCC)C(O)=O,1,1,2,12
471 CCC(CC)(CC1=CC=CC=C1)C(O)=O,1,1,2,5
472 CCCC[C](CC)(CC1=CC=CC=C1)C(O)=O,1,1,2,7
473 CC1=C(NC(=N)NC2=C(C)C=CC=C2)C=CC=C1,2,3,3,4
475 CC1=CC2=C(C=CC=C2)C=N1,1,0,1,0
476 CC[N+]1=C2C=CC=CC2=CC=C1C,0,0,1,1
478 C1=CC=C(C=C1)[As](C2=CC=CC=C2)C3=CC=CC=C3,0,0,1,3
479 O=C1NC(=O)[C](CC2=CC=CC=C2)(N1)C3=CC=CN=C3,4,2,5,3
481 ClC1=CC=C(NC(=O)CBr)C=C1,2,1,4,3
482 CC1=CC=C(NC(=O)CBr)C=C1,2,1,3,3
483 ClC(Cl)(Cl)C(=O)NC1=CC=CC=C1,2,1,5,3
484 S([Hg]C1=CC=CC=C1)C2=NC3=C(S2)C=CC=C3,3,0,4,3
485 N#CC(C#N)[CH](C#N)C1=CC=CC=C1,3,0,4,2
486 OC1=C(C=CC=C1)C(=O)NC2=C3C=CC=CC3=CC=C2,3,2,3,3
487 OC1=C(C=CC=C1)C(=O)NC2=CC3=C(C=CC=C3)C=C2,3,2,3,3
488 ClC1=CC=C(C=C1)C=CC2=CC=CC=N2,1,0,2,2
489 ClC1=CC=C(C=C1)C=CC2=CC=NC=C2,1,0,2,2
490 N#CC(=CC1=CC=CC=C1)C#N,2,0,2,1
491 [O-][N+](=O)C1=CC=CC(=C1)C=C(C#N)C#N,4,0,5,2
492 ClC1=CC=C(C=C1)C=C(C#N)C#N,2,0,3,1
493 ClC1=CC(=C(C=C1)C=C(C#N)C#N)Cl,2,0,4,1
495 O=C(NC1=CC=CC=C1)C=CC2=CC=CC=C2,2,1,2,4
501 CC1(C)[CH]2CC[C](C)(C2)C1=NO,2,1,3,0
502 N(N=CC1=CC=CO1)C2=CC=CC=C2,3,1,3,3
503 S=C1NC2=C(C=CC=C2S1)C3=CC=CC=C3,3,1,3,1
504 CC1=C(Cl)C2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O,2,0,3,0
506 N#C[CH](C1CCCCC1)C2=CC=CC=C2,1,0,2,2
507 CC(C)[C](C)(O)C1=CC=CC=C1,1,1,1,2
509 O=C1CCC(=C1)C2=CC=CC=C2,1,0,1,1
512 CC1=CC=C(CCC(O)=O)C=C1,1,1,2,3
514 CC[C](C)(OC(C)=O)C#N,3,0,3,3
515 CC(=O)O[C](C)(C#N)[C](C)(OC(C)=O)C#N,6,0,6,5
518 CC(C)[CH](C)OC(C)=O,2,0,3,3
520 O=C(CCC#N)C1=CC=CC=C1,2,0,2,3
521 O=C1OC(=O)C2=C3C=CC=CC3=CC=C12,3,0,3,0
523 CC(C)(O)C#C,1,1,1,0
525 CC(=O)OCCCCCCCCCC=C,2,0,2,11
526 CCN(CC)C(=O)CCC(O)=O,3,1,4,6
529 CC[N+]1=C2C=CC(=CC2=CC=C1C)C,0,0,1,1
530 OC(=O)C1=CC=C(NC(=O)C2=C(O)C=CC=C2)C=C1,4,3,5,4
531 OC(=O)COC1=C(C=CC=C1)C(=O)NC2=CC=CC=C2,4,2,5,6
532 BrC1=CC=C(C=C1)C=C(C#N)C#N,2,0,3,1
533 S=C1SC2=C(C=CC=C2)N1CCNC3=CC=CC=C3,4,1,4,4
534 OC1=CC=C(C=C1CSC#N)[N+]([O-])=O,5,1,6,3
535 ClC1=C(Cl)C(=O)C2=C(C=CC=C2)C1=O,2,0,4,0
536 C[CH](OC1=C(C=CC=C1)C2=CC=CC=C2)C(O)=O,2,1,4,4
537 CC(=O)O[Hg]C1=CC=C(C=C1)N=CC2=C(O)C=CC=C2,4,1,5,5
538 [O-][N+](=O)C1=CC(=C(SC#N)C=C1)[N+]([O-])=O,6,0,8,3
539 OC1=CC=C(C=C1CCl)[N+]([O-])=O,3,1,5,2
540 ClC1=C(C=CC=C1)C=C(C#N)C#N,2,0,3,1
542 [O-][N+](=O)C1=CC=CC(=C1)OC[CH]2CO2,4,0,6,4
545 CC1=C(NC(=O)CBr)C=CC=C1,2,1,3,3
546 N#CC(=CC=CC1=CC=CO1)C#N,3,0,3,2
547 NS(=O)(=O)C1=CC=C(NC(=O)CBr)C=C1,4,2,7,4
548 NC1=C(SSC2=CC(=CC=C2N)S(N)(=O)=O)C=C(C=C1)S(N)(=O)=O,8,4,12,5
549 CCCCCN(CCCCC)CC(=O)O[CH]1C[CH]2CC[C]1(C)C2(C)C,3,0,5,12
552 OC1=NC2=C(C=CC=C2)C=C1,2,1,2,0
553 OC(=O)CC[CH](NC(=O)OCC1=CC=CC=C1)C(O)=O,5,3,8,9
554 CC(=O)OC[CH]1[CH]2CC[CH](C2)[CH]1COC(C)=O,4,0,8,6
560 CC(C)CC(C)=NO,2,1,2,2
561 CC(=O)O[CH]1CCCC[CH]1OC(C)=O,4,0,6,4
562 CCN(CC)CCC[CH](C)Br,1,0,3,6
563 CC(=O)O[C]1(C)C(=O)OC(=O)[C]1(C)OC(C)=O,7,0,7,4
564 CC(C)C[CH](C)OC=O,2,0,3,4
565 CC(C)C[CH](C)OC(C)=O,2,0,3,4
566 CCCC(=O)O[CH](C)CC(C)C,2,0,3,6
567 CC(C)C[CH](C)OC(=O)CC(C)C,2,0,3,6
568 CCCCCCC(=O)O[CH](C)CC(C)C,2,0,3,9
569 COC1=CC=C(C=C1)C(=O)O[CH](C)CC(C)C,3,0,4,6
570 CC(C)C[CH](C)OC(=O)C1=CC=C(C=C1)[N+]([O-])=O,4,0,6,6
571 CC1=CC(=C(CCl)C=C1)C,0,0,1,1
572 BrCCCCN1C(=O)C2=C(C=CC=C2)C1=O,3,0,4,4
574 [I]1C2=C(C=CC=C2)C3=C1C=CC=C3,0,0,1,0
576 NC1=CC=C(F)C=C1,2,1,2,0
577 NC1=CC=C(CCC2=CC=C(N)C=C2)C=C1,2,2,2,3
578 CC(=O)CC1=CC=C(C=C1)[N+]([O-])=O,3,0,4,3
579 CCC(=O)C1=CC=C(C=C1)[N+]([O-])=O,3,0,4,3
580 CCC(=O)C1=CC(=CC(=C1)C(=O)CC)C(=O)CC,3,0,3,6
581 ClC1=C(C=CC=C1)C=CC(=O)C=CC2=C(Cl)C=CC=C2,1,0,3,4
582 O=NN(C1=CC=CC=C1)C2=CC=CC=C2,3,0,3,3
583 CC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)C(=O)C=CC2=CC=CC=C2,5,0,7,5
584 CC(=O)CC1=CC=C(C=C1)C2=CC=CC=C2,1,0,1,3
585 COC1=CC(=C2N=CC=CC2=C1OC)[N+]([O-])=O,5,0,6,3
586 COC1=CC=C(C=C1)C2=CC(=O)C(=CC2=O)C3=CC=C(OC)C=C3,4,0,4,4
589 CC1=C(C#N)C(=C2C=CC=CC2=C1)O,2,1,2,0
590 ClC1=CC2=NC=CC(=C2C=C1)Cl,1,0,3,0
591 ClC1=CC=C(CCC2=CC=C(Cl)C=C2)C=C1,0,0,2,3
595 C1=CC=C(C=C1)C2=CC(=NC(=C2)C3=CC=CN=C3)C4=CC=CN=C4,3,0,3,3
596 COC1=CC=C2C=CC=CC2=C1C=C(C)C(O)=O,2,1,3,3
597 CC(C)(C)C(=O)CC(C1=CC=CC=C1)C2=CC=CC=C2,1,0,1,5
600 CC(=O)NCCNC(C)=O,4,2,4,5
601 OC1(CC=C)C(=C(C2=CC=CC=C2)C(=C1C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5,1,1,1,6
602 [O-][N+](=O)C1=C2C=CC=C(C(Cl)=O)C2=CC=C1,3,0,5,2
603 CC1(C)[CH](CC[C]1(C)C(N)=O)C(O)=O,2,2,5,2
604 CC1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O,2,0,2,0
605 [O-][N+](=O)C1=CC=C(CCC2=CC=C(C=C2)[N+]([O-])=O)C=C1,4,0,6,5
606 COC1=CC=CC(=C1[N+]([O-])=O)C(O)=O,4,1,6,3
607 BrC(Br)(Br)C1=NC2=C(C=CC=C2)C=C1,1,0,4,1
609 CC1=CC=C(C=C1)C(=O)CCCC(=O)C2=CC=C(C)C=C2,2,0,2,6
610 BrC1=NC(=CC=C1)Br,1,0,3,0
611 NC1=C2C=CC=CC2=C(C=C1)[N+]([O-])=O,3,1,4,1
612 CC(=O)C1=C(O)C=CC=C1O,3,2,3,1
613 CC1=C(C=CC=C1)C(=O)C2=C(C)C=CC=C2,1,0,1,2
614 CC(=O)C1=CC(=C(C)C=C1)[N+]([O-])=O,3,0,4,2
615 CC1=C2NC=CC2=CC=C1,1,1,1,0
616 CCCCC(=O)C1=CC(=CC(=C1)OC)OC,3,0,3,6
617 CCOC(=O)C1=CC2=C(OC1=O)C=CC=C2,4,0,4,3
620 OC1=C(C=CC=C1)C(=O)C2=CC=CC=C2,2,1,2,2
621 COC(=O)C(O)(C1=CC=CC=C1)C2=CC=CC=C2,3,1,3,4
622 COC1=CC=C(C=C1OC)C(=O)CCC(O)=O,4,1,5,6
623 ClC1=C2C=CC3=C(N=CC=C3Cl)C2=NC=C1,2,0,4,0
624 COC1=CC=C(C=C1)C=NC(=S)NC(N)=S,4,2,6,5
629 C1O[CH]1COC2=C3C=CC=CC3=CC=C2,2,0,3,3
631 ClC1=CC(=C(OC[CH]2CO2)C=C1)Cl,2,0,5,3
632 C1O[CH]1COC2=CC=CC=C2,2,0,3,3
634 C1O[CH]1C2=CC=CC=C2,1,0,2,1
636 CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NN,6,3,7,4
637 NNC(=O)C1=CC=C(N)C=C1,4,3,4,2
638 NNC(=O)C1=C(O)C=CC(=C1)N,5,4,5,2
639 NNC(=O)C1=C(N)C=CC=C1,4,3,4,2
640 NNS(=O)(=O)C1=CC=CC=C1,4,2,5,2
641 NNC(=O)C1=CC=CC=C1,3,2,3,2
642 COC1=CC(=CC(=N1)OC)C(=O)NN,6,2,6,4
643 CC=CC(=O)NN,3,2,3,2
644 NNC(=O)C1=CC=C(O)C=C1,4,3,4,2
645 CC(C)C1=CC=C(C=C1)C(=O)NN,3,2,3,3
646 NNC(=O)CC(=O)NN,6,4,6,4
647 CC1=[N+](C)C=CC=C1.Cl[I]Cl,0,0,4,0
648 OC1=C2C=CC=CC2=C(O)N=N1,4,2,4,0
649 NNC(=O)C1=C(O)C=CC=C1,4,3,4,2
650 NNC(=O)C1=CC=CS1,4,2,4,2
654 CC(=O)NC1=CC=C(C=C1)C=NO,4,2,4,3
655 ON=C(C1=CC=CC=C1)C(=O)C2=CC=CC=C2,3,1,3,3
656 ON=C([CH](O)C1=CC=CC=C1)C2=CC=CC=C2,3,2,4,3
657 CC(=O)C(C)=NO,3,1,3,1
658 CCN(CC)[CH]1CCCCC1=NO,3,1,4,3
659 ON=CC1=CC=C(O1)[N+]([O-])=O,5,1,6,2
660 COC1=CC=C(C=C1)C=CC(=NO)C2=CC=CC=C2,3,1,3,4
661 COC1=CC=C(CCC(=NO)C2=CC=CC=C2)C=C1,3,1,3,5
663 N[CH](CC1=CC=C(O)C=C1)C(=O)NO,5,4,6,4
664 CC(=O)OOC(C)=O,4,0,4,3
666 O=C(OOC(=O)C1=CC=CC=C1)C2=CC=CC=C2,4,0,4,5
667 CC(C)(C)OO,2,1,2,1
668 CC(C)(C)OOC(C)(C)C,2,0,2,3
669 CC(C)(C)OOC(=O)C1=CC=CC=C1,3,0,3,4
670 O=C(OOC(=O)C1=CC=CC=C1)C2=CC=CC=C2,4,0,4,5
672 N=C1NN=C(S1)C2=CC=CC=C2,3,2,4,1
673 S=C1NC(=CS1)C2=CC=CC=C2,3,1,3,1
674 S1N=C2C=CC=CC2=N1,3,0,3,0
677 CCCCOC1=CC=C(NC(=S)NC2=CC=C(C=C2)N(C)C)C=C1,5,2,5,9
678 CCC1=C(NC(=S)NC2=C(CC)C=CC=C2)C=CC=C1,3,2,3,6
679 CCN(CC)CCOC1=CC=C(NC(=S)NC2=CC=C(OCC(C)C)C=C2)C=C1,6,2,6,13
680 CCCCOC1=CC=C(NC(=S)NC2=CC=C(OCCN(CC)CC)C=C2)C=C1,6,2,6,14
681 S=C(NC1=CC=CC=C1)NC2=CC=CC=C2,3,2,3,4
682 CC1=CC=C(NC(=S)NC2=CC=C(C)C=C2)C=C1,3,2,3,4
683 S=C(NNC1=CC=CC=C1)NNC2=CC=CC=C2,5,4,5,6
685 CC(=O)NC1=CC=C(C=C1)C=NNC(=S)NN,7,4,7,6
686 NNC(=S)NN=CC1=CC=CC=C1,5,3,5,4
687 NNC(=S)NN=CC1=CC=CO1,6,3,6,4
688 NNC(=S)NN=CC1=CC=C(C=C1)[N+]([O-])=O,7,3,8,5
689 NNC(=S)NN=CC1=CC=CC(=C1)[N+]([O-])=O,7,3,8,5
690 NNC(=S)NN=CC1=CC=CN=C1,6,3,6,4
691 NNC(=S)NN=CC1=CC=CN1,6,4,6,4
692 NNC(=S)NN=CC1=CC=C2C=CC=CC2=N1,6,3,6,4
693 NNC(=S)NN=CC1=C2C=CC=CC2=NC=C1,6,3,6,4
694 NNC(=S)NN=CC1=CC=CS1,6,3,6,4
695 NC(=S)NNS(=O)(=O)C1=CC=CC=C1,5,3,7,4
696 NC(=S)NNC(=O)C1=CC=CC=C1,4,3,5,4
697 NC(=S)NNC(=O)C1=CC=C(C=C1)[N+]([O-])=O,6,3,8,5
698 NC(=S)NNC(=O)C1=CC(=CC=C1)[N+]([O-])=O,6,3,8,5
699 NNC(=S)NC1=CC=CC=C1,4,3,4,3
700 CC(=NNC(N)=S)C1=CC=C(Cl)C=C1,3,2,5,3
701 NC(=S)NN=CC=CC1=CC=CC=C1,3,2,4,4
702 CC(=NNC(N)=S)C1=CC=CS1,4,2,5,3
703 CC(=NO)C(C)=NNC(N)=S,5,3,6,3
705 CCOC(=O)CC(C)=NNC(N)=S,5,2,6,6
706 CC(C)=NNC(N)=S,3,2,4,2
707 COC1=CC=C(C=C1)C=NNC(N)=S,4,2,5,4
708 CC(=NNC(N)=S)C1=CC=CC=C1,3,2,4,3
709 CC(C)CNC(=S)NN=CC1=CC=C(NC(C)=O)C=C1,6,3,6,8
710 CC=CC=NNC(N)=S,3,2,4,3
712 CCS(=O)(=O)C1=CC=C(C=C1)C=NNC(N)=S,5,2,7,5
714 CC(=NNC(N)=S)C1=CC=C(O)C=C1,4,3,5,3
715 NC(=S)NN=C1C(=O)NC2=C1C=CC=C2,5,3,6,2
716 COC1=CC=C(C=C1)C(C)=NNC(N)=S,4,2,5,4
717 NC(=S)NN=CC1=C2C=CC=CC2=CC=C1,3,2,4,3
718 NC(=S)NN=CC1=C(O)C=CC(=C1)[N+]([O-])=O,6,3,8,4
719 NC(=S)NN=CC1=CC=C(S1)[N+]([O-])=O,6,2,8,4
720 CC1(C)[CH]2CC[CH](C=NNC(N)=S)[CH]1C2,3,2,7,3
722 CCCOC1=CC=C(C=C1)C=NNC(N)=S,4,2,5,6
723 NC(=S)NN=CC1=CC=CC=N1,4,2,5,3
724 NC(=S)NN=CC1=CC=CN=C1,4,2,5,3
725 NC(=S)NN=CC1=CC=NC=C1,4,2,5,3
726 NC(=S)NN=CC1=C2C=CC=CC2=NC=C1,4,2,5,3
727 NC(=S)NN=CC1=C(O)C=CC=C1,4,3,5,3
728 NC(=S)NN=CC1=CC=CS1,4,2,5,3
729 COC1=C(O)C=CC(=C1)C=NNC(N)=S,5,3,6,4
730 C1=CC=C(C=C1)C=NC2=CC=CC=C2,1,0,1,2
732 CC(C)(C)CC(C)(C)C1=CC=C(OCCOCCSC(N)=N)C=C1,3,2,5,11
733 NC1=NC(=C2N=C(CNC3=CC=C(C=C3)C(=O)N[CH](CCC(O)=O)C(O)=O)C=NC2=N1)N,11,6,14,10
734 CN(CC1=NC2=C(N)N=C(N)N=C2N=C1)C3=CC=C(C=C3)C(=O)N[CH](CCC(O)=O)C(O)=O,11,5,14,10
735 CC(=O)OCC(=O)[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3[CH](O)C[C]12C,6,2,10,4
748 N[CH](CC1=CC=CS1)C(O)=O,3,2,5,3
751 COC1=CC=C2C(=CC1=O)[CH](CCC3=CC(=C(OC)C(=C23)OC)OC)NC(C)=O,7,1,8,6
753 N1C=NC2=C1C=CC=C2,2,1,2,0
755 CC(=O)C1=CC=CN=C1,2,0,2,1
758 CC(=O)N[CH](O)C(Cl)Cl,3,2,6,3
759 O[CH](NC(=O)C1=CC=CC=C1)C(Cl)Cl,3,2,6,4
760 O[CH](NC(=O)CC1=CC=CC=C1)C(Cl)Cl,3,2,6,5
761 CC1=CC=C(C=C1)C(=O)C(Cl)=NO,3,1,4,2
762 CC(=O)NC1=CC=C(C=C1)C(=O)CCl,3,1,4,4
763 ON=C(Cl)C(=O)C1=CC=C(C=C1)C2=CC=CC=C2,3,1,4,3
764 ON1C(=O)C2=C(C=CC=C2)C1=O,4,1,4,0
765 CCN(CC)C(=S)SCCC(N)=O,4,1,5,7
767 CCCCCCCCCCCCCCCC1=CC=C(O)C=C1,1,1,1,14
768 CCCCCCCCCCCCCCCC1=CC(=C(O)C=C1)O,2,2,2,14
770 CCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O,2,2,2,14
776 CC(C)C[CH](C)OB(O[CH](C)CC(C)C)O[CH](C)CC(C)C,3,0,7,12
778 CC(C)CC(CC(C)C)OB(OC(CC(C)C)CC(C)C)OC(CC(C)C)CC(C)C,3,0,4,18
782 C[CH]1CC(C)(C)OB(O1)O[CH](C)CC(C)(C)OB2O[CH](C)CC(C)(C)O2,6,0,11,6
783 CC1=CC=C(C=C1)C(=O)OC2=CC=CC=C2,2,0,2,3
784 CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3C[CH](Br)[C]4(Br)C[CH](Cl)CC[C]4(C)[CH]3CC[C]12C,0,0,10,5
787 O=C(CC(CC(=O)C1=CC=CC=C1)C2=CC=CC=N2)C3=CC=CC=C3,3,0,3,7
788 O=C(CC(CC(=O)C1=CC=CC=C1)C2=CC=NC=C2)C3=CC=CC=C3,3,0,3,7
789 CCC1=CC=C(C=CC2=CC=C(C=C2)[N+]([O-])=O)N=C1,3,0,4,4
790 O[CH](CC(=O)C1=CC=CC=C1)C2=CC=NC=C2,3,1,4,4
791 ClC1=CC=C(C=C1)C(=O)C=CC2=NC=CC=C2,2,0,3,3
792 O=C(C=CC1=CC=CC=C1)C2=CC=CC=N2,2,0,2,3
793 O=C(C=CC1=NC=CC=C1)C2=CC=CC=C2,2,0,2,3
794 OC(C=CC1=CC=CC=C1)(C#CC2=CC=CC=C2)C#CC3=CC=CC=C3,1,1,1,2
795 CC1=CC=C(C=C1)C(=O)C2=CC=C(O)C=C2,2,1,2,2
796 OC(=O)[CH]1OC2=CC=CC=C2[CH]1C3=CC=CC=C3,2,1,5,2
797 BrC1=C2C=CC=CC2=CC3=C1C=CC=C3,0,0,1,0
798 COC(=O)C1=C(O)C(=C2C=CC=CC2=C1)[N+]([O-])=O,5,1,6,3
799 OC(=O)C1=CC(=O)C(=C(O1)C(O)=O)O,5,3,7,2
800 O(B(OC1=CC=CC=C1)OC2=CC=CC=C2)C3=CC=CC=C3,3,0,4,6
801 CC1=C(OB(OC2=C(C)C=CC=C2)OC3=C(C)C=CC=C3)C=CC=C1,3,0,4,6
802 ClC1=C(OB(OC2=C(Cl)C=CC=C2)OC3=C(Cl)C=CC=C3)C=CC=C1,3,0,7,6
806 CCOC(=O)[CH](CCC1=CC=CC=C1)C(C)=O,3,0,4,7
807 CC(=O)CCC1=CC=CC=C1,1,0,1,3
809 CC(C)OCCCN,2,1,2,4
812 O=C(C1CCCCC1)C2=CC=CC=C2,1,0,1,2
813 CC(C)CCOC(OCCC(C)C)OCCC(C)C,3,0,3,12
816 CCC1=CC=NC=C1,1,0,1,1
818 CC1(C)[CH](CC[C]1(C)C(O)=O)C(O)=O,2,2,5,2
819 CC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)C,1,0,1,2
820 CC(=O)C1=CC=C(C=C1)C(C)(C)C,1,0,1,2
824 OC(=O)C=CC1=CC=NC=C1,2,1,3,2
826 CCOC(=O)C[CH](C(C(=O)OCC)C(=O)OCC)C1=CC=CC=C1,6,0,7,12
827 CC(=O)C1=C(C)C=C(C)C(=C1)C,1,0,1,1
829 C1=CC=C(C=C1)C=C2C=CC3=C2C=CC=C3,0,0,0,1
830 CC(C)(C(O)=O)C(O)=O,2,2,4,2
831 CC(C)O[CH](C(O)=O)C1=CC=CC=C1,2,1,4,4
836 CC1=CC(=C(N=O)N=C1)N=O,5,0,5,2
838 CC(=C)[CH]1CCC(=CC1)C,0,0,1,1
839 C[CH]1CC(=CC(=O)C1)C,1,0,2,0
840 CC1=CC(=O)C[CH](C1)C2=CC=CC=C2,1,0,2,1
841 CC(C)NCCCN,2,2,2,4
842 CC(C)(C)C(=O)C(C)(C)C,1,0,1,2
843 CC1=CC(=C(C)C=C1)OCC=C,1,0,1,3
846 CCC(=O)C1=CC=C(C)C=C1,1,0,1,2
847 CC1(C)CC2=CC(=CC=C2O1)Br,1,0,2,0
848 CC(CS)CS,2,2,2,2
850 CCCC(=O)C1=C(OC)C=CC(=C1)C,2,0,2,4
851 CCCCC(=O)C1=CC(=C(OC)C=C1)C,2,0,2,5
852 CCC1=CC=C(C=C1)[N+]([O-])=O,2,0,3,2
853 CC1=CC=C(C=C1)S(=O)(=O)OCCCCl,3,0,5,5
854 CCCC1=C(C)C(=CC=C1O)C,1,1,1,2
855 CC1=CC(=C(C(=C1)C)C(=O)CBr)C,1,0,2,2
857 [O-][N+](=O)C1=CC=C(C=C1)C=NN=CC2=CC=C(C=C2)[N+]([O-])=O,6,0,8,5
858 OC1=C(C=CC=C1)C=NN=CC2=C(O)C=CC=C2,4,2,4,3
859 ClC1=CC=C(C=C1)C=NN=CC2=CC=C(Cl)C=C2,2,0,4,3
860 CC(=NN=C(C)C1=CC(=CC=C1)[N+]([O-])=O)C2=CC=CC(=C2)[N+]([O-])=O,6,0,8,5
861 C1=CC=C(C=C1)C=CC=NN=CC=CC2=CC=CC=C2,2,0,2,5
862 OC1=CC=C(C=C1)C=NCCN=CC2=CC=C(O)C=C2,4,2,4,5
863 [O-][N+](=O)C1=CC=C(C=C1)N=CC2=CC=C(Cl)C=C2,3,0,5,3
864 C1C[N+]2=CC3=CC=CC=C3O[Cu]24OC5=CC=CC=C5C=[N+]14,2,0,5,0
865 C1C[N+]2=CC3=CC=CC=C3O[Ni]24OC5=CC=CC=C5C=[N+]14,2,0,5,0
866 C1C[N+]2=CC3=CC=CC=C3O[Zn]24OC5=CC=CC=C5C=[N+]14,2,0,5,0
867 CCCCCCCCCCCCCCCCOC(=O)CC(=O)OCCCCCCCCCCCCCCCC,4,0,4,34
868 ClC1=CC=C(C=C1)C=CC2=CC=CC=C2,0,0,1,2
869 C[CH](CC(CCC(O)=O)(C1=CC=CC=C1)C2=CC=CC=C2)N(C)C,2,1,4,8
870 CC[CH](O)C(C[CH](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2,2,1,4,7
871 CCC(=O)C(C[CH](C)[N+](C)(C)C)(C1=CC=CC=C1)C2=CC=CC=C2,1,0,3,7
872 C[CH](CC(C1=CC=CC=C1)C2=CC=CC=C2)[N+](C)(C)C,0,0,2,5
873 CN(C)CCC1(CCN(C)C)C(=O)CCC2=C1C=CC=C2.OCl(=O)(=O)=O,6,1,8,6
875 OC1=CC=C(C=C1C=O)[N+]([O-])=O,4,1,5,2
877 OC(=O)C1=C(OCC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,4,1,6,5
878 N#CC(C1=CC=CC=C1)C2=CC=CC=C2,1,0,1,2
879 CN(C)C1=C(N)C=C(C=C1)C(=O)C2=CC(=C(C=C2)N(C)C)N,5,2,5,4
882 CCCC(O)(CCC)CC(C)(C)C,1,1,1,6
884 CC(C)(C)C#N,1,0,1,0
885 CC(C)(C)COC(=O)C(C)(C)C,2,0,2,4
886 CC(C)C(=O)C(C)(C)C,1,0,1,2
887 CC(C)(C)COC(=O)C(C)(C)CC(C)(C)C,2,0,2,6
888 CCC(CC)C(=O)OCC(C)(C)C,2,0,2,6
889 CC(C)(C)COC(=O)C1=CC=CC=C1,2,0,2,4
890 CCC(=O)CC(C)(C)C,1,0,1,3
894 CCC(O)(CC)C(C)C,1,1,1,3
897 CCCCC[C](C)(O)CC,1,1,1,5
898 CC(C)(C)CC(C)(C)O,1,1,1,2
899 CCCCC(O)(CCCC)CC(C)(C)C,1,1,1,8
900 CCCOC(=O)C(CC(C)(C)C)CC(C)(C)C,2,0,2,8
903 C[CH](CC(C)(C)C)C(Cl)=O,1,0,3,3
905 CC=C(C)C1=CC=CC=C1,0,0,0,1
907 CC(C)(C)C(=O)C(C)(C)C(C)(C)C,1,0,1,3
908 CC(C)C(C)(C)C(C)=O,1,0,1,2
910 CCCC(=O)CC(C)(C)C,1,0,1,4
911 CCCCCC(O)(CC)CCCCC,1,1,1,9
912 CCCCC(O)(CC)CCCC,1,1,1,7
916 CCCC[C](C)(O)CC(C)(C)C,1,1,1,5
917 CC(C)(CCl)C1=CC=CC=C1,0,0,1,2
919 CC(C)(CCl)C1=CC=C(C=C1)C(C)(C)CCl,0,0,2,4
920 C[CH](CC(C)(C)C)C(O)=O,1,1,3,3
922 CCC(=O)C(CC(C)(C)C)CC(C)(C)C,1,0,1,6
923 ClCC1=CC=CO1,1,0,2,1
924 CCC(O)(CC)CC(C)(C)C,1,1,1,4
925 CCCCCCCCCCCCCCCC=CC(O)=O,1,1,2,15
926 CC(C)(C)COC=O,2,0,2,3
928 CCCCC[C](C)(O)CC(C)(C)C,1,1,1,6
929 CC(=O)C(C)(C)C,1,0,1,1
930 C[CH](CC(C)(C)C)C(=O)OCC(C)(C)C,2,0,3,6
931 CC(C)CC(=O)OCC(C)(C)C,2,0,2,5
932 CCC(CC)(CC)C(O)=O,1,1,2,4
934 CC(C)CC(=O)C(C)C,1,0,1,3
935 CC(C)[C](C)(O)CC(C)(C)C,1,1,1,3
936 OC1=NN=C(O)C2=C(C=CC=C12)[N+]([O-])=O,6,2,7,1
938 CC(=O)CC(C)(C)C,1,0,1,2
939 CC(=O)OCC(C)(C)C,2,0,2,3
941 CC(C)(C)C(=O)C(C)(C)CCl,1,0,2,3
943 CCOC(=O)CC(C)(C)C,2,0,2,4
946 CC(C)C(C)(C)C(=O)C(C)(C)C(C)(C)C,1,0,1,4
948 CC(C)CCC(O)(C(C)C)C(C)C,1,1,1,5
949 CC(C)(C)C[C](C)(C(O)=O)C(C)(C)C,1,1,2,4
950 CC(C)(CO)C1=CC=CC=C1,1,1,1,2
951 CC(C)(O)CC(C)(C)C1=CC=CC=C1,1,1,1,3
952 CC(C)(C)CC(=O)CC(C)(C)C,1,0,1,4
953 CCOC(=O)C1=CC=CC=N1,3,0,3,3
954 CCCCOC(=O)C1=CC=CC=N1,3,0,3,5
955 CCCCCCOC(=O)C1=CC=CC=N1,3,0,3,7
956 CCCCCCCCOC(=O)C1=CC=CC=N1,3,0,3,9
957 CCCCCCCCCCOC(=O)C1=CC=CC=N1,3,0,3,11
958 CCC1=CC=CC=N1,1,0,1,1
959 CCC1=CC=NC=C1,1,0,1,1
960 CCCC1=CC=CC=N1,1,0,1,2
961 CCCC1=CC=NC=C1,1,0,1,2
962 CCCC1=NC(=CC=C1)C,1,0,1,2
963 CCCCC1=CC=CC=N1,1,0,1,3
964 CCCCC1=CC=NC=C1,1,0,1,3
965 CCCCC1=CC=CC(=N1)C,1,0,1,3
966 CCCCCC1=NC(=CC=C1)C,1,0,1,4
967 CCCCCCC1=CC=CC(=N1)C,1,0,1,5
968 CCCCCC(CCCCC)C1=CC=CC=N1,1,0,1,9
969 CC[C](C)(O)C#C,1,1,1,1
971 CC(C)(O)C#N,2,1,2,0
972 CC(C)C[C](C)(O)C#C,1,1,1,2
973 CC(=O)OC[CH]1O[CH](SC2=C(Cl)C=CC(=C2)Cl)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O,10,0,17,11
974 NC1=C2C=CC=CC2=C(SC#N)C=C1SC#N,5,1,5,2
975 CCN(CC)C1=CC=C(SSC2=CC=C(C=C2)N(CC)CC)C=C1,4,0,4,9
976 ClC1=CC(=C(Cl)C=C1)SSC2=C(Cl)C=CC(=C2)Cl,2,0,6,3
977 CC(=O)OC[CH]1O[CH](SC2=C3C=CC=CC3=CC=C2)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O,10,0,15,11
978 CC(=O)NC1=C(S[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]2OC(C)=O)C=CC(=C1)Cl,12,1,18,13
979 NC1=C(SSC2=C(N)C=C(Cl)C=C2)C=CC(=C1)Cl,4,2,6,3
980 CC(=O)C1=CC=C(SSC2=CC=C(C=C2)C(C)=O)C=C1,4,0,4,5
981 CCCN(CCC)C1=CC=C(SC#N)C=C1,3,0,3,6
982 CCN(CC)C1=CC=C(SC#N)C=C1,3,0,3,4
983 CN(C)C1=CC=C(SSC2=CC=C(C=C2)N(C)C)C=C1,4,0,4,5
984 CN(CC1=CC=CC=C1)C2=CC=C(SC#N)C=C2,3,0,3,4
985 CCCCN(CCCC)C1=CC=C(SC#N)C=C1,3,0,3,8
986 BrC1=CC=C(SSC2=CC=C(Br)C=C2)C=C1,2,0,4,3
987 CCN(CC1=CC=CC=C1)C2=CC=C(SC#N)C=C2,3,0,3,5
988 CC1=CC=C(SSC2=CC=C(C)C=C2)C=C1,2,0,2,3
989 COC1=CC=C(SSC2=CC=C(OC)C=C2)C=C1,4,0,4,5
990 CCOC1=CC=C(N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)C=C1,7,5,12,5
991 OC[CH]1O[CH](SC2=C(Cl)C=CC(=C2)Cl)[CH](O)[CH](O)[CH]1O,6,4,13,3
992 CC(C)CC(CC(C)C)=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O,6,1,8,8
993 [O-][N+](=O)C1=C(NN=CC2=CC=CC=C2)C=CC=C1,4,1,5,4
994 CC(NC(C)=O)NC(C)=O,4,2,4,4
995 CCN(CC)CCCN(CC(O)=O)CC(O)=O,4,2,6,10
996 CC(=O)NCNC(C)=O,4,2,4,4
997 OC(=O)CN(CC(O)=O)CC1=CC=CC=C1,3,2,5,6
998 CC(C)N(CC(O)=O)CC(O)=O,3,2,5,5
999 C1=CC=C(C=C1)C=NC(N=CC2=CC=CC=C2)C3=CC=CC=C3,2,0,2,5
1000 CC(C)(C)C[C]1(C)NC(=O)NC1=O,3,2,4,2
1002 OC1=C(C=CC2=CC=CN=C12)[CH](NC3=CC=CC=C3)C4=CC=CC=C4,3,2,4,4
1003 OCC1=CC(=O)C(=C(O1)[CH](NC2=CC=CC=C2)C3=CC=CC=C3)O,5,3,6,5
1004 OC1=C(C=CC2=CC=CN=C12)[CH](NC3=CC=C(C=C3)[N+]([O-])=O)C4=CC=CC=C4,5,2,7,5
1005 OC(=O)C1=CC=C(N[CH](C2=CC=CC=C2)C3=C(O)C4=NC=CC=C4C=C3)C=C1,4,3,6,5
1006 OC(=O)C1=C(N[CH](C2=CC=CC=C2)C3=C(O)C4=NC=CC=C4C=C3)C=CC=C1,4,3,6,5
1007 OC1=C(C=CC2=CC=CN=C12)[CH](NC3=CC=CC=C3)C4=CC=C(C=C4)[N+]([O-])=O,5,2,7,5
1008 CC1=CC=NC(=C1)N[CH](C2=CC=CC=C2)C3=C(O)C4=NC=CC=C4C=C3,4,2,5,4
1009 CCOC(=O)C1=C(N[CH](C2=CC=CC=C2)C3=C(O)C4=NC=CC=C4C=C3)C=CC=C1,5,2,6,7
1010 COC1=C(N[CH](C2=CC=CC=C2)C3=C(O)C(=O)C=C(CO)O3)C=CC=C1,6,3,7,6
1011 OCC1=CC(=O)C(=C(O1)[CH](NC2=CC(=CC=C2)Cl)C3=CC=CC=C3)O,5,3,7,5
1013 CC[C](C)(N)C(O)=O,2,2,3,2
1014 CC[C]1(C)NC(=O)NC1=O,3,2,4,1
1016 CC1=CC(=CC=C1O)[N+]([O-])=O,3,1,4,1
1017 CCC[C]1(NC(=O)NC1=O)C2=CC=CC=C2,3,2,4,3
1019 CC[C](C)(O)C#C[C](C)(O)CC,2,2,2,2
1021 CC(C)(Br)C(=O)C(Br)Br,1,0,4,2
1022 CCOC(=O)NC(NC(=O)OCC)C=CC1=CC=CC=C1,6,2,6,10
1023 CC(C)CCO,1,1,1,2
1026 CC(C)(NC(=O)NC(C)(C)C(N)=O)C#N,5,3,6,5
1027 CCOC(=O)NC(CC)NC(=O)OCC,6,2,6,9
1029 CCOC(=O)NC(NC(=O)OCC)[CH](Cl)CC,6,2,8,10
1032 OC1=CC(=C(C=C1)C2=C(N=C3C=CC=CC3=N2)C4=C(O)C=C(O)C=C4)O,6,4,6,2
1033 CN(C)CCN(CC(O)=O)CC(O)=O,4,2,6,7
1034 CCN(CC)CCN(CC(O)=O)CC(O)=O,4,2,6,9
1035 CCN(CC(O)=O)CC(O)=O,3,2,5,5
1036 CC(=O)NC1=CC(=C(C=C1)S(O)(=O)=O)OC(C)=O.C2=CC=NC=C2,7,2,9,5
1037 CC(C)(CCN(CC(O)=O)CC(O)=O)[N+]([O-])=O,5,2,8,8
1038 CC(C)(CCN)[N+]([O-])=O,3,1,4,3
1039 CC(C)(CC(O)=O)C1=CC=CC=C1,1,1,2,3
1041 O[Hg]C1=CC=C(C=C1)C(O)=O,2,2,4,2
1042 OC1=C(SC2=C(O)C=CC(=C2)Br)C=C(Br)C=C1,3,2,5,2
1043 OC1=C(C=C(Br)C=C1)S(=O)(=O)C2=C(O)C=CC(=C2)Br,4,2,7,2
1044 CCC(CC)=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O,6,1,8,6
1045 CC(C)(C)NC(=O)NC(C)(C)C,3,2,3,4
1046 OC1=CC(=C(C=C1)C(=O)C(=O)C2=C(O)C=C(O)C=C2)O,6,4,6,3
1047 CC(C)(C)[CH](O)C(=O)C(C)(C)C,2,1,3,3
1048 CCC(CC)C(O)(C(CC)CC)C(O)=O,2,2,3,7
1049 NC1=CC(=C(C=C1)S(O)(=O)=O)O,4,3,6,1
1051 O=C1NC(=C[CH]([CH]1C#N)C2=CC=CC=C2)C3=CC=CC=C3,3,1,5,2
1052 CC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C,4,0,4,2
1053 [O-][N+](=O)C1=CC(=C(C=C1)C(=O)C(=O)C2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O,10,0,14,7
1054 CCN(C(=S)NC1=CC=CC=C1)C2=C(C)C=CC=C2,3,1,3,5
1055 OC(=O)C1=C(O)C(=CC(=C1)Br)Br,2,2,5,1
1056 COC1=CC2=C(NCCCCCN3CCCCC3)C4=CC=C(Cl)C=C4N=C2C=C1,4,1,5,8
1057 CC(C)[C](C)(O)C#N,2,1,2,1
1061 CC[CH](N)CO,2,2,3,2
1063 CC(C)CC(C)=NO,2,1,2,2
1064 CC(C)OC(=O)CC#N,3,0,3,3
1065 CC(C)(C)OC(=O)CC#N,3,0,3,3
1066 ClCCOC1=CC=CC=C1,1,0,2,3
1068 CC(C)CCCC(O)=O,1,1,2,4
1070 CCC(=O)CC(C)(C)C,1,0,1,3
1071 CCCC[CH](CC)COCCCN,2,1,3,9
1072 CC(C)(C)CC#N,1,0,1,1
1073 CC(C)CC1=C(C)C=C(C)C=C1C,0,0,0,2
1075 IC1=CC=CS1,1,0,2,0
1077 CCOC(=O)C(=CC)C(=O)OCC,4,0,4,6
1078 CCC(=O)C(=O)C1=CC=CC=C1,2,0,2,3
1080 CC(C)CC(=O)C1=C(C)C=C(C)C=C1C,1,0,1,3
1082 CC(C)CCCN,1,1,1,3
1083 CC(C)NCCO,2,2,2,3
1086 CC(=O)CCCOC(C)=O,3,0,3,5
1089 OCCC1=CC=NC=C1,2,1,2,2
1090 CCCN(CC)CC,1,0,1,4
1093 CC(C)[CH]1CCC(=CC1=O)C,1,0,2,1
1094 CCOC(=O)[CH](CC)C#N,3,0,4,4
1096 CCOC(=O)[CH](C)CC,2,0,3,4
1099 CC[CH](C)C[CH](C)N,1,1,3,3
1101 O=C1C[CH](CO1)C2=CC=CC=C2,2,0,3,1
1102 CCC(CC)C=NO,2,1,2,3
1108 O[CH]1CC(O)(C[CH](O)C1O)C(O)=O,5,5,8,1
1110 NC1=CC(=CC(=C1)Cl)[N+]([O-])=O,3,1,5,1
1112 CC1=CC(=C(C(=C1)C)C(O)=O)C,1,1,2,1
1116 OC(=O)C1=C(C=CC=C1Cl)[N+]([O-])=O,3,1,6,2
1117 NC(=O)C1=CC(=C(O)C(=C1)O)O,4,4,5,1
1118 O[As](=O)(O[As](O)(=O)C1=CC=CC=C1)C2=CC=CC=C2,3,2,7,4
1119 C1C[S+]2CC[S+]1CC2,0,0,2,0
1121 NC1=CC(=C(C=C1Cl)S(O)(=O)=O)Cl,3,2,7,1
1122 O[CH]1CCCC[CH]1N2C(=O)C3=C(C=CC=C3)C2=O,4,1,6,1
1123 CC1=CC=C(C=C1)S(=O)(=O)N(Cl)Cl,3,0,6,2
1126 COC1=CC(=C(N)C=C1F)[N+]([O-])=O,5,1,6,2
1128 C[C]1(CS(O)(=O)=O)[CH]2CC[C]1(C)C(=O)[CH]2Br,3,1,8,2
1130 CNC1=CC(=CC=C1)[N+]([O-])=O,3,1,4,2
1131 COC(=O)[CH](CC(=O)C1=CC=CC=C1)C2=CC=CC=C2,3,0,4,6
1132 COC1=C(C[CH](C)N)C=CC=C1,2,1,3,3
1133 CCOC(=O)[CH]1CC(=O)[CH](CC1=O)C(=O)OCC,6,0,8,6
1134 ClC1=CC=C(C=C1)C2=CC=C(Cl)C=C2,0,0,2,1
1135 CC(C)(O)C(O)(C1=CC=CC=C1)C2=CC=CC=C2,2,2,2,3
1136 CC(=O)C1=C2C=CC=CC2=CC3=C1C=CC=C3,1,0,1,1
1137 OC(=O)CN(CC(O)=O)CC1=CC=CC=C1,3,2,5,6
1138 CC(C)(C)CC(N)=O,1,1,2,2
1139 OC1=C(C=CC=C1)C=NC2=CC=C(C=C2)N=CC3=C(O)C=CC=C3,4,2,4,4
1140 C[CH](CCN(CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O,6,4,11,12
1142 CC(C)(OC1=CC=C(Cl)C=C1)C(O)=O,2,1,4,3
1143 CC1=CC=C(C=C1)S(=O)(=O)NS(=O)(=O)C2=CC=C(C)C=C2,4,1,7,4
1144 CC(=C)[CH]1CC[C]2(C)CC[C]3(C)[CH](CC[CH]4[C]5(C)CC[CH](OC(=O)C6=CC=CC=C6)C(C)(C)[CH]5CC[C]34C)[CH]1…
1145 O=C1N[CH](C2=CC=CC=C2)C(=N1)C3=CC=CC=C3,3,1,4,2
1146 ClC1=CC=C(C=C1)C(=C(Cl)Cl)C2=CC=C(Cl)C=C2,0,0,4,2
1147 NC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,1,1,1,3
1148 O=C1O[C](C[CH]1C2=CC=CC=C2)(C3=CC=CC=C3)C4=C5C=CC=CC5=CC=C4,2,0,3,3
1149 CC(C)([N+]([O-])=O)C(C)(C)[N+]([O-])=O,4,0,6,3
1150 O=C(C1=CC=CC=C1)C(=NOCC2=CC=CC=C2)C3=CC=CC=C3,3,0,3,6
1151 CCCC1=CC=[N+](C=C1)[Ni](SC#N)(SC#N)([N+]2=CC=C(CCC)C=C2)([N+]3=CC=C(CCC)C=C3)[N+]4=CC=C(CCC)C=C4,4,…
1152 O=C(CCCCC(=O)C1=CC=CC=C1)C2=CC=CC=C2,2,0,2,7
1153 CC(C)(CO)N(CC(O)=O)CC(O)=O,4,3,6,6
1154 COC1=CC=C(Br)C(=C1)[N+]([O-])=O,3,0,5,2
1155 NC1=C(C=CC=C1[N+]([O-])=O)C(O)=O,4,2,6,2
1157 CCC(CC)C(O)=O,1,1,2,3
1158 NC(=S)NC1=C(Cl)C=CC=C1,2,2,4,2
1159 COC1=CC=C(C=C1)C(=O)C(C)=NO,4,1,4,3
1160 COC1=CC(=C(C=C1)[N+]([O-])=O)O,4,1,5,2
1161 CC(C)C(C(O)=O)C(O)=O,2,2,4,3
1162 CCN(CC)CCN(CC(O)=O)CC(O)=O,4,2,6,9
1163 CC(C)(C)[CH](Br)C(=O)NC1=CC=CC=C1,2,1,4,4
1164 NN=C(C1=CC=CC=C1)C(=O)C2=CC=CC=C2,3,1,3,3
1165 CC(C)C(C)(C)NC(N)=O,2,2,3,3
1166 NC1=C(CO)C=CC=C1,2,2,2,1
1167 CCC(C)(C)N(CC(O)=O)CC(O)=O,3,2,5,6
1170 CCN(CC)C1=C(C=CC=C1)S(O)(=O)=O,3,1,5,4
1172 CC(=C)[CH]1CCC(=CC1)C=NO,2,1,3,2
1173 BrC1=CC=C(NC=O)C=C1,2,1,3,2
1176 CCOC(=O)CNS(=O)(=O)C1=CC=CC=C1,5,1,6,6
1177 COC1=CC(=C2N=CC=CC2=C1Cl)N,3,1,4,1
1178 CCN(CC)[C](C)(O)CN,3,2,3,4
1179 BrCC(=O)C1=CC=NC=C1,2,0,3,2
1180 CCCOC1=CC=C(C)C=C1,1,0,1,3
1181 CC=C(Cl)C(O)=O,1,1,3,1
1182 CN1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3,2,0,2,0
1189 COCC1=CC=C(O1)[N+]([O-])=O,4,0,5,3
1190 CCN(CC)C(=O)[CH](C)Br,2,0,4,4
1192 CC(C)(N)CO[CH]1C[CH]2CC[C]1(C)C2(C)C,2,1,4,3
1194 CCC(CC)COC(=O)CI,2,0,3,6
1196 CC[Hg]Cl,0,0,2,1
1202 CC(C)(C)OC(=O)CSC#N,4,0,4,4
1203 CC(C)CCNC(=O)CI,2,1,3,5
1204 CCCC[CH](CC)CNC(=O)CI,2,1,4,8
1206 O=CC1=C2C=CC=CC2=NC=C1,2,0,2,1
1207 Cl[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,0,0,2,3
1208 NC(=N)NCCC[CH](N=CC1=CC=CC=C1)C(O)=O,3,4,7,8
1214 CC(=O)OC[CH]1O[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1O[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC…
1219 CCCC[CH](CC)CC[CH](OC(=O)CSC#N)[CH](C)CC,4,0,7,13
1222 CCN(CC)C(=N)NC1=NC(=C2C=C(Cl)C=CC2=N1)C.O[N+]([O-])=O,6,2,10,5
1224 CC1=CC=CC2=C1OC3=C(C=CC=C3)C2=O,2,0,2,0
1225 COC1=CC=C(C=C1)C=C2NC(=O)NC2=O,4,2,5,2
1226 COC1=CC(=C(C=C1)N=C[CH]2CCCCC2=O)[N+]([O-])=O,5,0,7,4
1227 CC1=C2C=CC=CC2=NC3=C1C=CC=C3,1,0,1,0
1228 ClC1=C2CCCCC2=NC3=C1C=CC=C3,1,0,2,0
1229 COC1=CC2=C(NC3=C(C=CC=C3)C2=O)C=C1,3,1,3,1
1235 COC1=C(OC(C)=O)C=CC(=C1)CC=C,3,0,3,5
1236 CCOC(=O)C(=O)CC(C)=O,4,0,4,5
1237 CC1=CC=CC(=C1)C=O,1,0,1,1
1238 O1C2=CC=CC=C2C3=CC=CC=C13,1,0,1,0
1241 CCC[CH](C)CC(O)=O,1,1,3,4
1244 CC[CH](O)[CH](C)CO,2,2,4,3
1246 N[Cu]1(N)OC(=O)C2=C(C=CC=C2)C(=O)O1,6,2,7,0
1247 CCCCCC[CH](O)CC=CCCCCCCCC(=O)OC,3,1,4,16
1248 O1C=CC2=CC=CC=C12,1,0,1,0
1252 CC(C)OCCO,2,1,2,3
1254 CC(C)(O)C1=CC=CC=C1,1,1,1,1
1256 C[CH]1CC[CH]([CH](O)C1)C(C)=C,1,1,4,1
1257 CC[CH](O)C1=CC=C(OC)C=C1,2,1,3,3
1259 COC1=CC=C(C=C1)C(C)(C)C,1,0,1,2
1260 OC1=CC=C(C=C1O)C2=CC=CC=C2,2,2,2,1
1261 CC(C)CC(=O)CC1=CC=CC=C1,1,0,1,4
1262 CC[CH](C)C1=CC=C(OCCO)C=C1,2,1,3,5
1264 CCCC(=O)OCCC1=CC=CC=C1,2,0,2,6
1265 CCOC(=O)C(=CC1=CC=CC=C1)C(=O)OCC,4,0,4,7
1267 CC=C[CH](O)C1=CC=CC=C1,1,1,2,2
1268 CC(C)OC(=O)[CH](C)OC(=O)OCCOCCOC(=O)O[CH](C)C(=O)OC(C)C,11,0,13,18
1269 CCCCCCCCCCCC(=O)O[CH](C)C(=O)O[CH](C)CC,4,0,6,16
1270 CC[CH](C)OC(=O)[CH](C)OC(=O)OCCOCCOC(=O)O[CH](C)C(=O)O[CH](C)CC,11,0,15,20
1271 CC(C)COC(=O)[CH](C)OC(=O)OCCOCCOC(=O)O[CH](C)C(=O)OCC(C)C,11,0,13,20
1274 CC[CH](C)OCCOCCOC(=O)[CH](C)OC(=O)OCCOCCOC(=O)O[CH](C)C(=O)OCCOCCO[CH](C)CC,15,0,19,32
1275 CCC(CC)C(=O)OCCCCOC(=O)C(CC)CC,4,0,4,13
1276 OCCCCOC1=CC=CC=C1,2,1,2,5
1277 CC1(C)[CH]2CC=C(CCO)[CH]1C2,1,1,3,2
1278 CC1(C)[CH]2CC[CH](CCO)[CH]1C2,1,1,4,2
1279 CC(=O)OCCC1=CC[CH]2C[CH]1C2(C)C,2,0,4,4
1281 CC1=CC=[N+](C=C1)[Cu](Cl)(Cl)[N+]2=CC=C(C)C=C2,0,0,5,2
1282 Cl[Cu](Cl)([N+]1=CC=CC=C1)[N+]2=CC=CC=C2,0,0,5,2
1283 CCCC1=CC=[N+](C=C1)[Cu](Cl)(Cl)[N+]2=CC=C(CCC)C=C2,0,0,5,6
1284 CCC(CC)C1=CC=[N+](C=C1)[Cd](SC#N)(SC#N)[N+]2=CC=C(C=C2)C(CC)CC,4,0,7,10
1285 CC1=[N+](C=CC=C1)[Zn++]([N+]2=C(C)C=CC=C2)([N+]3=C(C)C=CC=C3)[N+]4=C(C)C=CC=C4.SC#N,2,1,7,4
1286 CCC1=CC=[N+](C=C1)[Cu](Cl)(Cl)[N+]2=CC=C(CC)C=C2,0,0,5,4
1290 CCCCC(CCCC)C1=CC=[N+](C=C1)[Cu](Cl)(Cl)[N+]2=CC=C(C=C2)C(CCCC)CCCC,0,0,5,16
1291 CCCCCC1=CC=[N+](C=C1)[Zn++]([N+]2=CC=C(CCCCC)C=C2)([N+]3=CC=C(CCCCC)C=C3)[N+]4=CC=C(CCCCC)C=C4.SC#N…
1297 CCCC1=CC=[N+](C=C1)[Cd](SC#N)(SC#N)[N+]2=CC=C(CCC)C=C2,4,0,7,8
1298 CC1=[N+](C=CC=C1)[Cu](SC#N)(SC#N)[N+]2=C(C)C=CC=C2,4,0,7,4
1299 CCC(CC)C1=CC=[N+](C=C1)[Zn++]([N+]2=CC=C(C=C2)C(CC)CC)([N+]3=CC=C(C=C3)C(CC)CC)[N+]4=CC=C(C=C4)C(CC…
1300 N#CS[Zn](SC#N)([N+]1=C2C=CC=CC2=CC=C1)[N+]3=C4C=CC=CC4=CC=C3,4,0,7,4
1301 CCCC1=CC=[N+](C=C1)[Co](SC#N)(SC#N)([N+]2=CC=C(CCC)C=C2)([N+]3=CC=C(CCC)C=C3)[N+]4=CC=C(CCC)C=C4,4,…
1302 N#CS[Cu](SC#N)([N+]1=CC=CC=C1)[N+]2=CC=CC=C2,4,0,7,4
1303 CCC1=CC=[N+](C=C1)[Co](SC#N)(SC#N)([N+]2=CC=C(CC)C=C2)([N+]3=CC=C(CC)C=C3)[N+]4=CC=C(CC)C=C4,4,0,9,…
1304 N#CS[Ni](SC#N)([N+]1=CC=CC=C1)([N+]2=CC=CC=C2)([N+]3=CC=CC=C3)[N+]4=CC=CC=C4,4,0,9,6
1305 [O-][N+](=O)C1=C2C=CC=C3CCC(=C23)C=C1,2,0,3,1
1306 CC(=O)NC1=C(C=CC=C1)[N+]([O-])=O,4,1,5,3
1307 CC(=O)NC1=CC(=CC=C1)[N+]([O-])=O,4,1,5,3
1308 CC(=O)NC1=CC=C(C=C1)[N+]([O-])=O,4,1,5,3
1310 OC1=CC=C(C=C1)[N+]([O-])=O,3,1,4,1
1311 [O-][N+](=O)C1=CC=C(C=CC=O)C=C1,3,0,4,3
1312 CCOC1=CC2=C(C=CC=C2)C=C1,1,0,1,2
1313 CCOC1=CC=C(N)C(=C1)[N+]([O-])=O,4,1,5,3
1314 COC1=CC(=C(OC)C=C1)[N+]([O-])=O,4,0,5,3
1315 COC(=O)C=CC1=CC=CC(=C1)[N+]([O-])=O,4,0,5,4
1316 COC(=O)C=CC1=CC=C(C=C1)[N+]([O-])=O,4,0,5,4
1317 [O-][N+](=O)C1=CC=C(C=C1)C2=CC=CC=C2,2,0,3,2
1318 CC(=O)NC1=C(C=C(OC(C)=O)C=C1)[N+]([O-])=O,6,1,7,5
1319 CCOC1=CC(=C(NC(C)=O)C=C1)[N+]([O-])=O,5,1,6,5
1320 COC(=O)C1=CC(=CC=C1)[N+]([O-])=O,4,0,5,3
1321 CCN(C(C)=O)C1=CC=C(C=C1)[N+]([O-])=O,4,0,5,4
1323 ON=CC(=O)C1=CC=CC=C1,3,1,3,2
1324 CCCCOC(=O)C1=CC=C(O)C(=C1)OC,4,1,4,6
1325 OC(=O)COC1=C(C=CC=C1)C2=CC=CC=C2,2,1,3,4
1326 N#CC(=CC1=CC=CO1)C#N,3,0,3,1
1328 OC(=O)COC1=C(C=CC=C1)C(O)=O,3,2,5,4
1330 CCN(CC)C(S)=S,2,1,3,3
1332 CC(C)OC(=S)SSC(=S)OC(C)C,6,0,6,7
1333 N#CC(=CC1=CC2=C(OCO2)C=C1)C#N,4,0,4,1
1336 COC1=CC=C(C=C1)C=C(C#N)C#N,3,0,3,2
1338 OC1=CC=C(C=C1)C=C(C#N)C#N,3,1,3,1
1339 O=C(CSC#N)C1=CC=CC=C1,3,0,3,3
1340 O=C(NC1=CC=CC=C1)OC[CH]2OCO[CH](COC(=O)NC3=CC=CC=C3)[CH]2OC(=O)NC4=CC=CC=C4,11,3,14,14
1343 O=C(OC[CH]1O[CH](O[CH]1[CH]2O[CH](O[CH]2COC(=O)C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6,8,0,…
1344 CC(=O)OC[CH]1O[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1O[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC…
1346 CC(=O)OC[CH]1O[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O,11,0,16,11
1347 C[CH]1O[CH](O[CH]2CO[CH](O[CH]12)C3=CC=CC=C3)C4=CC=CC=C4,4,0,9,2
1348 OC[CH]1O[CH](O[CH]2CO[CH](O[CH]12)C3=CC=CC=C3)C4=CC=CC=C4,5,1,10,3
1350 CCCCCCCCCCCCCCCC1=CC(=C(N)C=C1)O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O,7,5,12,17
1351 COC1=CC2=C(C=O)C3=CC=C(Cl)C=C3N=C2C=C1,3,0,4,2
1353 C[CH](CC(C(O)=O)(C1=CC=CC=C1)C2=CC=CC=C2)N(C)C,2,1,4,6
1354 CC(=O)OC1[CH](OC(C)=O)[CH](OC(C)=O)C2(CO2)[CH](OC(C)=O)[CH]1OC(C)=O,11,0,15,10
1355 CCCCCCCCCCCCCCCC1=CC(=C(N)C=C1)O[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]2OC(C)=O,11,1,16,…
1356 CCN(CC)C(=O)N1CCN(C)CC1,4,0,4,4
1357 CCCCCCCCCCCCCCCC1=CC(=CC=C1[N+]([O-])=O)O[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]2OC(C)=O…
1358 CCCCCCCCCCCCCCCC1=CC(=CC=C1N)O[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]2OC(C)=O,11,1,16,25
1359 CCOC(=O)C1=CC=C(C=C1)N=C[CH]2CCCCC2=O,4,0,5,5
1361 CC(=O)OC[CH]1O[CH](OC(C)=O)[CH](NC(=O)OCC2=CC=CC=C2)[CH](OC(C)=O)[CH]1OC(C)=O,12,1,17,14
1362 CCC1=CC=CC(=C1)NC2=C(C=CC=C2)C(O)=O,2,2,3,4
1363 CC(=O)C1=CC=C(C=C1)N=C[CH]2CCCCC2=O,3,0,4,3
1364 CC(=O)O[CH]1CO[CH](O[CH]1[CH]2O[CH](OC[CH]2OC(C)=O)C3=C(C=CC=C3)[N+]([O-])=O)C4=C(C=CC=C4)[N+]([O-]…
1365 CC1=CC=C(C=C1)S(=O)(=O)O[CH]2[CH]3CO[CH](O3)[CH]4OC(C)(C)O[CH]24,7,0,13,3
1366 C[CH]1OCO[CH](COS(=O)(=O)C2=CC=C(C)C=C2)[CH](OS(=O)(=O)C3=CC=C(C)C=C3)[CH]1OS(=O)(=O)C4=CC=C(C)C=C4…
1368 CC(=O)OC[CH]1OCO[CH]2[CH](COC(C)=O)OCO[CH]12,8,0,12,6
1369 O=C(O[CH]1CO[CH](O[CH]1[CH]2O[CH](OC[CH]2OC(=O)C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6,8,0,…
1371 O[CH]1CO[CH](O[CH]1[CH]2O[CH](OC[CH]2O)C3=CC=CC=C3)C4=CC=CC=C4,6,2,12,3
1372 CC(=O)OC1COC2OC1C(OC(C)=O)C2OC(C)=O,8,0,8,6
1374 O[CH]1[CH]2CO[CH](O2)[CH]3O[CH](O[CH]13)C4=CC=CC=C4,5,1,11,1
1376 CC(=O)O[CH]1CO[CH](O[CH]1[CH]2O[CH](OC[CH]2OC(C)=O)C3=CC=CC=C3)C4=CC=CC=C4,8,0,14,7
1377 O=C(O[CH]1[CH]2CO[CH](O2)[CH](OC(=O)C3=CC=CC=C3)[CH]1OC(=O)C4=CC=CC=C4)C5=CC=CC=C5,8,0,13,9
1387 NC1=C(C=NN1C2=CC=C(C=C2)[N+]([O-])=O)C#N,6,1,7,2
1388 NC1=C(C=NN1C2=CC=C(Br)C=C2)C#N,4,1,5,1
1390 OC1=C2C=NN(C3=CC=C(Cl)C=C3)C2=NC=N1,5,1,6,1
1391 NC1=C2C=NN(C3=CC=CC=C3)C2=NC=N1,5,1,5,1
1395 ClC1=CC=C(C=C1)N2N=CC3=C(Cl)N=C(Cl)N=C23,4,0,7,1
1402 CN1N=CC(=C1N)C#N,4,1,4,0
1403 CN1N=CC(=C1NC(C)=O)C#N,5,1,5,2
1404 NC1=C(C=NN1C2=CC=CC=C2)C#N,4,1,4,1
1405 CC(=O)NC1=C(C=NN1C2=CC=C(Cl)C=C2)C#N,5,1,6,3
1407 CC1=CC=C(C=C1)N2N=CC3=C(O)N=C(C)N=C23,5,1,5,1
1408 CC(=O)NC1=C(C=NN1C2=C(Cl)C=CC=C2)C#N,5,1,6,3
1409 CC1=NC(=C2C=NN(C3=C(Cl)C=CC=C3)C2=N1)O,5,1,6,1
1410 CCC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)O,5,1,5,2
1411 CN1N=CC2=C1N=C(C)N=C2NCC3=CC=CC=C3,5,1,5,3
1413 COC1=C2C=NN(C3=CC=CC=C3)C2=NC(=N1)C,5,0,5,2
1415 ClC1=C2C=NN(C3=CC=CC=C3)C2=NC=N1,4,0,5,1
1418 CC1=CC=C(NC2=C3C=NN(C4=CC=CC=C4)C3=NC=N2)C=C1,5,1,5,3
1419 CC1=C(NC2=C3C=NN(C4=CC=CC=C4)C3=NC=N2)C=CC=C1,5,1,5,3
1420 CCN(CC)C1=C2C=NN(C3=CC=CC=C3)C2=NC=N1,5,0,5,4
1421 CCNC1=C2C=NN(C3=CC=CC=C3)C2=NC=N1,5,1,5,3
1422 N(C1=CC=CC=C1)C2=C3C=NN(C4=CC=CC=C4)C3=NC=N2,5,1,5,3
1423 CCCCNC1=C2C=NN(C3=CC=CC=C3)C2=NC=N1,5,1,5,5
1424 CC(C)NC1=C2C=NN(C3=CC=CC=C3)C2=NC=N1,5,1,5,3
1425 ClC1=CC=CC(=C1)NC2=C3C=NN(C4=CC=CC=C4)C3=NC=N2,5,1,6,3
1430 BrC1=CC=CC(=C1)NC2=C3C=NN(C4=CC=CC=C4)C3=NC=N2,5,1,6,3
1431 CN1N=CC2=C1N=CN=C2NCC3=CC=CO3,6,1,6,3
1432 ClC1=CC=C(C=C1)N2N=CC3=C(Cl)N=CN=C23,4,0,6,1
1433 ClC1=CC=C(C=C1)N2N=CC3=C(NCC4=CC=CO4)N=CN=C23,6,1,7,4
1434 CCN(CC)CCNC1=C2C=NN(C3=CC=C(Cl)C=C3)C2=NC=N1,6,1,7,7
1435 CN(C)C1=C2C=NN(C3=CC=C(Cl)C=C3)C2=NC=N1,5,0,6,2
1436 SC1=C2C=NN(C3=CC=C(Cl)C=C3)C2=NC=N1,5,1,6,1
1437 CNNC1=C2C=NN(C3=CC=CC=C3)C2=NC=N1,6,2,6,3
1438 CN(C)C1=C2C=NN(C3=CC=CC=C3)C2=NC=N1,5,0,5,2
1439 ClC1=CC=C(NC2=C3C=NN(C4=CC=CC=C4)C3=NC=N2)C=C1,5,1,6,3
1440 CN1N=CC2=C1N=CN=C2NC3=CC=C(Cl)C=C3,5,1,6,2
1441 CN1N=CC2=C1N=CN=C2NCC3=CC=CC=C3,5,1,5,3
1442 CN1N=CC2=C(NC3=CC(=CC=C3)Cl)N=CN=C12,5,1,6,2
1444 CN1N=CC2=C(NC3=C(Cl)C=CC=C3)N=CN=C12,5,1,6,2
1445 CCC1=C(NC2=C3C=NN(C)C3=NC=N2)C(=CC=C1)CC,5,1,5,4
1446 CN1N=CC2=C(NC3=C(Cl)C=CC(=C3)Cl)N=CN=C12,5,1,7,2
1449 COC(=O)C1=CC=CC=N1,3,0,3,2
1450 N[CH](CC1=NNC2=C1C=CC=C2)C(O)=O,4,3,6,3
1452 FC1=CC=C([I]C2=CC=C(F)C=C2)C=C1,2,0,3,2
1453 BrC1=CC2=C(C=C1)C3=CC=CC=C3C2,0,0,1,0
1454 CC1=CC=C(C=C1)[As](C2=CC=C(C)C=C2)C3=CC=C(C)C=C3,0,0,1,3
1455 CC1=C(C)C(=C2C=CC=CC2=C1)Br,0,0,1,0
1459 O=C1OCC2=C1C=CC=C2,2,0,2,0
1460 OC(=O)C(=O)CC1=CC=CC=C1,2,1,3,3
1470 CCCC[CH](CC)COC(=O)CSC#N,4,0,5,9
1472 CC(C)(CO[CH]1C[CH]2CC[C]1(C)C2(C)C)[N+]([O-])=O,3,0,6,4
1473 OC(=O)C1=CC=NC=C1,2,1,3,1
1475 NC1=CC=C(O)C2=C1C(=O)C3=C(C=CC=C3)C2=O,4,2,4,0
1476 CCN(CC)C1=CC=C(N)C=C1,2,1,2,3
1478 CC1=NC(=CC=C1)N,2,1,2,0
1479 CC1=CC=C(N)N=C1,2,1,2,0
1480 CC1=CC(=NC=C1)N,2,1,2,0
1481 NC1=C(O)C=CC(=C1)S(O)(=O)=O,4,3,6,1
1482 NC1=C(Cl)C=CC(=C1)Cl,1,1,3,0
1483 CN(C)C1=CC=C(N)C=C1,2,1,2,1
1485 CC1=CC(=C(N)C=C1)N,2,2,2,0
1486 CC(C)(N=NC(C)(C)C#N)C#N,4,0,4,2
1487 OC(=O)C1=CC(=C(O)C(=C1)I)I,2,2,5,1
1488 CCCCCC(=O)NC1=CC=CC=C1,2,1,2,6
1489 NC1=C2C=CC=C(O)C2=CC=C1,2,2,2,0
1490 ClC[CH]1COC2=C(O1)C=CC=C2,2,0,4,1
1497 ClC1=C(OC2=CC=CC=C2)C(=O)C3=C(C=CC=C3)C1=O,3,0,4,2
1499 OC(=O)C=CC1=CC=C(Cl)C=C1,1,1,3,2
1500 NC1=CC2=C(C=C1)C=C3C=CC(=CC3=N2)N.OS(O)(=O)=O,5,4,8,0
1501 CCCCOC(=O)C1=C(O)C=CC=C1,3,1,3,5
1503 ON(O)NC(=N)NN=C1C(=O)NC2=C1C=CC=C2,6,4,9,4
1504 NC1=CC=C(C=C1)C=NNC(=N)NN(O)O,5,4,8,5
1505 CC(=O)NC1=CC=C(C=C1)C=NNC(=N)NN(O)O,6,4,9,7
1506 COC1=CC=C(C=C1)C=NNC(=N)NN(O)O,5,3,8,6
1507 ON(O)NC(=N)NN=CC1=CC=CC=C1,4,3,7,5
1508 ON(O)NC(=N)NN=CC=CC1=CC=CC=C1,4,3,7,6
1510 CC(C)=CCCC(C)=CC=NNC(=N)NN(O)O,4,3,7,8
1511 CN(C)C1=CC=C(C=C1)C=NNC(=N)NN(O)O,5,3,8,6
1512 ON(O)NC(=N)NN=CC1=CC=CO1,5,3,8,5
1513 ON(O)NC(=N)NN=CC1=CC=C(O)C=C1,5,4,8,5
1514 CC(C)C1=CC=C(C=C1)C=NNC(=N)NN(O)O,4,3,7,6
1515 COC1=C(C=CC=C1)C=NNC(=N)NN(O)O,5,3,8,6
1516 ON(O)NC(=N)NN=CC1=C(C=CC=C1)[N+]([O-])=O,6,3,10,6
1517 ON(O)NC(=N)NN=CC1=CC=C(C=C1)[N+]([O-])=O,6,3,10,6
1518 ON(O)NC(=N)NN=CC1=C(O)C=CC(=C1)[N+]([O-])=O,7,4,11,6
1519 ON(O)NC(=N)NN=CC1=CC=NC=C1,5,3,8,5
1520 ON(O)NC(=N)NN=CC1=CC=CC=N1,5,3,8,5
1521 ON(O)NC(=N)NN=CC1=CC=CN=C1,5,3,8,5
1522 OC1=CC=C(C=C1[N+]([O-])=O)[N+]([O-])=O,5,1,7,2
1523 C1=CC=C2N=C(C=CC2=C1)C3=NC4=C(C=CC=C4)C=C3,2,0,2,1
1524 NC1=C(O)C=CC=C1,2,2,2,0
1525 COC1=CC=C(C=C1)C=NC2=C(O)C=CC=C2,3,1,3,3
1526 NC1=CC(=C(O)C=C1)N,3,3,3,0
1527 OC1=CC=C([Hg]Cl)C=C1,1,1,3,1
1528 OC1=C(CC=C)C=CC=C1,1,1,1,2
1529 OC1=C(CC=C)C=C(Cl)C=C1,1,1,2,2
1530 OC1=C(CC=C)C=CC=C1Cl,1,1,2,2
1531 OC1=CC=C(N=O)C(=C1N=O)O,6,2,6,2
1532 OC1=C(C(=CC=C1)O)[N+]([O-])=O,4,2,5,1
1533 OC1=CC=C(NC2=CC=CC=C2)C=C1,2,2,2,2
1534 OC1=C(C=CC=C1)N=CC2=CC=C(Cl)C=C2,2,1,3,2
1535 NC1=CC=C(O)C=C1,2,2,2,0
1536 NC1=CC(=CC=C1)O,2,2,2,0
1537 OC1=C(C=CC=C1)C2=CC=CC=C2,1,1,1,1
1538 OC1=C(C=CC=C1)C2=CC=CC=C2,1,1,1,1
1540 C1=CC=C(N=C1)C2=NC=CC=C2,2,0,2,1
1541 OC1=CC=CC(=C1)[N+]([O-])=O,3,1,4,1
1542 OC1=C(C=CC=C1)[N+]([O-])=O,3,1,4,1
1543 COC1=C(C=CC=C1)C=NC2=CC=C(O)C=C2,3,1,3,3
1544 OC1=CC=C(C=C1)N=CC2=C(O)C=CC=C2,3,2,3,2
1545 OC1=C(C=CC=C1)C=NC2=C(O)C=CC=C2,3,2,3,2
1546 OC1=CC=CC(=C1)N=CC2=C(O)C=CC=C2,3,2,3,2
1548 OC1=C(C=CC=C1)N=CC2=C(C=CC=C2)[N+]([O-])=O,4,1,5,3
1549 OC1=C(C=CC=C1)N=CC2=CC=C(C=C2)[N+]([O-])=O,4,1,5,3
1550 OC1=C(C=CC=C1)N=CC2=CC(=CC=C2)[N+]([O-])=O,4,1,5,3
1551 OC1=CC=C(C=C1)N=CC2=CC(=CC=C2)[N+]([O-])=O,4,1,5,3
1552 OC1=CC=C(C=C1)N=CC2=C(C=CC=C2)[N+]([O-])=O,4,1,5,3
1553 OC1=CC=C(C=C1)N=CC2=CC=C(C=C2)[N+]([O-])=O,4,1,5,3
1554 OC1=C(C=CC=C1)N=CC2=CC=CC=C2,2,1,2,2
1555 OC1=CC=C(C=C1)N=CC2=CC=CC=C2,2,1,2,2
1557 OC1=CC=C(C=C1)N=CC2=CC=C(Cl)C=C2,2,1,3,2
1558 COC1=CC=C(C=C1)C2=NC3=NC(=NC(=C3N=C2C4=CC=C(OC)C=C4)O)N,8,2,8,4
1559 OC1=CC(=C(Cl)C=C1)O,2,2,3,0
1561 OC1=CC(=CC=C1)O,2,2,2,0
1562 OC1=CC(=CC(=C1)O)O,3,3,3,0
1563 OC1=C(O)C=CC=C1,2,2,2,0
1565 OC1=CC=NC=N1,3,1,3,0
1566 CC1=CC(=C(C=C1C)N=NC2=CC=C(C=C2)C(O)=O)O,4,2,5,3
1567 NC1=CC(=C(Cl)C=C1N)Cl,2,2,4,0
1568 OS(=O)(=O)C1=CC=CN=C1,3,1,5,1
1569 NC1=NC(=C(N=NC2=CC=C(C=C2)C(=O)N[CH](CCC(O)=O)C(O)=O)C(=N1)O)N,11,6,14,9
1570 NC(=O)C1=CC=C(C=C1)N=NC2=C(N)N=C(N)N=C2O,8,4,9,3
1571 CCOC(=O)C1=CC=C(C=C1)N=NC2=C(N)N=C(N)N=C2O,9,3,9,5
1572 NC1=NC(=C(N=NC2=CC=C(C=C2)C(O)=O)C(=N1)O)N,8,4,9,3
1573 CCOC(=O)C1=CNC(=S)N(CC)C1=N,5,2,6,4
1576 NC1=CC(=NC(=N1)S)N,5,3,5,0
1577 NC1=CC(=NC(=N1)S)O,5,3,5,0
1580 CC(=O)NC1=CC=C(C=C1)C=NNC(N)=O,5,3,6,5
1581 NC(=O)NN=CC1=CC=CC=C1,3,2,4,3
1582 CC(C)=CCCC(C)=CC=NNC(N)=O,3,2,4,6
1585 CN(C)C1=CC=C(C=C1)C=NNC(N)=O,4,2,5,4
1586 NC(=O)NN=CC1=CC=C(O)C=C1,4,3,5,3
1587 CC(C)C1=CC=C(C=C1)C=NNC(N)=O,3,2,4,4
1588 COC1=C(C=CC=C1)C=NNC(N)=O,4,2,5,4
1589 NC(=O)NN=CC1=CC=CC(=C1)[N+]([O-])=O,5,2,7,4
1590 NC(=O)NN=CC1=CC=C(C=C1)[N+]([O-])=O,5,2,7,4
1591 NC(=O)N(CCCO)N=CC1=CC=C(O1)[N+]([O-])=O,7,2,9,7
1592 NC(=O)NN=CC1=CC=C(O1)[N+]([O-])=O,6,2,8,4
1593 CCN(CC)CCCNC(=O)NN=CC1=CC=C(O1)[N+]([O-])=O,8,2,9,11
1594 NC(=O)NN=CC1=C(O)C=CC=C1,4,3,5,3
1596 NC(=S)C1=CC=CC=N1,2,1,3,1
1597 NC(=S)C1=CC=NC=C1,2,1,3,1
1598 NNC1=CC=C(C=C1)S(O)(=O)=O,4,3,6,2
1600 CC(C)CCCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C.CC(CCC=C(C)C)C5CCC6(C)C7=C(CCC56C)C8(C)CCC(…
1601 CC(C)CCC[CH](C)[CH]1CC[C]2(C)C3=C(C(=O)C[C]12C)[C]4(C)CC[CH](O)C(C)(C)[CH]4CC3=O,3,1,7,5
1602 C[CH](O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C,2,2,9,1
1603 C[CH](CCC(O)=O)[CH]1CC[C]2(C)[CH]3CC[CH]4C(C)(C)[CH](O)CC[C]4(C)[CH]3C(=O)C[C]12C,3,2,10,4
1604 C[CH](CCC(O)=O)[CH]1CC[C]2(C)[CH]3[CH](C(=O)C[C]12C)[C]4(C)CC[CH](O)C(C)(C)[CH]4CC3=O,4,2,11,4
1605 C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC[CH]6C[CH](O)CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C,3,1,12,0
1606 CC(=O)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C,2,1,7,1
1607 CC1=NC2=C(C=NN2C3=CC=C(C=C3)[N+]([O-])=O)C(=N1)N4CCCCC4,7,0,8,3
1608 CC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)NNC4=CC=CC=C4,6,2,6,4
1609 CCNC1=C2C=NN(C3=CC=C(C)C=C3)C2=NC(=N1)C,5,1,5,3
1610 C(NC1=C2C=NNC2=NC=N1)C3=CC=CO3,6,2,6,3
1611 CCNC1=C2C=NN(C3=CC=CC=C3)C2=NC(=N1)C,5,1,5,3
1612 CC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)NC(C)(C)C,5,1,5,3
1613 CC1=NC(=C2C=NN(C3=CC=C(Cl)C=C3)C2=N1)NC4=C(Cl)C=CC=C4,5,1,7,3
1614 CC1=NC(=C2C=NN(C3=CC=C(Cl)C=C3)C2=N1)NC4=CC(=CC=C4)Br,5,1,7,3
1615 CC1=NC(=C2C=NN(C3=CC=C(Cl)C=C3)C2=N1)NC4=CC=C(Cl)C=C4,5,1,7,3
1616 CC1=NC(=C2C=NN(C3=CC=C(Cl)C=C3)C2=N1)NC4=CC(=CC=C4)Cl,5,1,7,3
1617 CC1=NC(=C2C=NN(C3=CC=C(Cl)C=C3)C2=N1)NC4=C(Cl)C=CC(=C4)Cl,5,1,8,3
1618 CC1=NC(=C2C=NN(C3=C(Cl)C=CC=C3)C2=N1)NC4=C(Cl)C=CC=C4,5,1,7,3
1619 CC1=NC(=C2C=NN(C3=CC=C(C=C3)[N+]([O-])=O)C2=N1)N,7,1,8,2
1620 CC1=NC(=C2C=NN(C3=CC=C(C=C3)[N+]([O-])=O)C2=N1)S,7,1,8,2
1621 CC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)S,5,1,5,1
1623 CC(=O)NC1=C(C=NN1CCOC(C)=O)C#N,7,1,7,6
1626 CN1N=CC2=C1N=C(C)N=C2NCC3=CC=CO3,6,1,6,3
1627 CN1N=CC2=C(NC3=CC=C(C)C=C3)N=C(C)N=C12,5,1,5,2
1628 CC1=NN(C2=CC=CC=C2)C(=C1C#N)N,4,1,4,1
1629 CC(=O)NC1=C(C#N)C(=NN1)C,5,2,5,2
1631 CCC1=C(NC2=C3C=NN(C)C3=NC(=N2)C)C(=CC=C1)CC,5,1,5,4
1632 CN1N=CC2=C(NC3=C(C)C=CC=C3)N=C(C)N=C12,5,1,5,2
1633 CCC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)S,5,1,5,2
1634 CCC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)NC4=C(Cl)C=CC=C4,5,1,6,4
1635 CCC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)NC4=CC=C(Cl)C=C4,5,1,6,4
1636 CCC1=C(NC2=C3C=NN(C4=CC=CC=C4)C3=NC(=N2)CC)C(=CC=C1)CC,5,1,5,6
1637 CCC1=C(NC2=C3C=NN(C4=CC=CC=C4)C3=NC(=N2)C)C(=CC=C1)CC,5,1,5,5
1638 CSC1=C2C=NN(C3=CC=CC=C3)C2=NC(=N1)C,5,0,5,2
1639 CCSC1=C2C=NN(C3=CC=CC=C3)C2=NC(=N1)C,5,0,5,3
1641 CCC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)NC4=CC(=CC=C4)Cl,5,1,6,4
1642 CCC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)NC4=CC=C(C)C=C4,5,1,5,4
1644 CCC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)NC4=C(Cl)C=CC(=C4)Cl,5,1,7,4
1646 CN1N=CC2=C1N=C(NC3=CC=CC=C3)N=C2NC4=CC=CC=C4,6,2,6,4
1648 CCCCNC1=C2C=NN(C3=CC=C(C=C3)[N+]([O-])=O)C2=NC(=N1)C,7,1,8,6
1649 CC1=CC=C(C=C1)S(=O)(=O)O[CH]2COCO[CH]2[CH](OS(=O)(=O)C3=CC=C(C)C=C3)[CH]4OCOC[CH]4OS(=O)(=O)C5=CC=C…
1650 CC(=O)OC[CH]1O[CH](OC2=C(C)C=CC=C2)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O,10,0,15,11
1652 C[CH](OC(=O)C1=CC=CC=C1)[CH](OC(=O)C2=CC=CC=C2)[CH](OC(=O)C3=CC=CC=C3)[CH](COC(=O)C4=CC=CC=C4)OC(=O…
1653 CC(=O)OC[CH]1O[CH](O[CH]2[CH]3CO[CH](O3)[CH]4OC(C)(C)O[CH]24)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O…
1654 CC(=O)OC[CH]1O[CH](OC[CH]2O[CH](O[CH](C#N)C3=CC=CC=C3)[CH](OC(C)=O)[CH](OC(C)=O)[CH]2OC(C)=O)[CH](O…
1656 CC(=O)OC[CH]1O[CH](O[CH]([CH](COC(C)=O)OC(C)=O)[CH](OC(C)=O)[CH](COC(C)=O)OC(C)=O)[CH](OC(C)=O)[CH]…
1659 O=C(O[CH]1CO[CH](O[CH]1[CH](OC(=O)C2=CC=CC=C2)[CH]3O[CH](OC[CH]3OC(=O)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC…
1662 CC(=O)OC[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](COC(C)=O)OC(C)=O,12,0,16,17
1663 CC(=O)OC[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](COC(C)=O)OC(C)=O,12,0,16,17
1664 CC(=O)OC[CH](OC(C)=O)[CH](OC(C)=O)[CH](COC(C)=O)OC(C)=O,10,0,13,14
1665 CC(=O)OC[CH](OC(C)=O)[CH](OC(C)=O)[CH](COC(C)=O)OC(C)=O,10,0,13,14
1666 CC(=O)OC[CH](OC(C)=O)[CH](OC(C)=O)[CH](COC(C)=O)OC(C)=O,10,0,13,14
1667 CC1(C)O[CH]2O[CH](COC(=O)C3=CC=CC=C3)[CH](OC(=O)C4=CC=CC=C4)[CH](OC(=O)C5=CC=CC=C5)[CH]2O1,9,0,14,10
1670 CC(=O)OC[CH]1O[CH](O[CH]2[CH](COC(C)=O)O[CH](SC3=CC=CC=C3)[CH](OC(C)=O)[CH]2OC(C)=O)[CH](OC(C)=O)[C…
1671 CO[CH]1O[CH]2CO[CH](O[CH]2[CH](O)[CH]1O)C3=CC=CC=C3,6,2,12,2
1672 CC(=O)O[CH]1CO[CH](O[CH]1[CH](OC(C)=O)[CH]2O[CH](OC[CH]2OC(C)=O)C3=CC=CC=C3)C4=CC=CC=C4,10,0,17,10
1673 OC[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)C(=O)NNC1=CC=CC=C1,11,10,18,11
1676 CC(=O)OC[CH]1OC=C[CH](OC(C)=O)[CH]1O[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]2OC(C)=O,15,0…
1677 OC[CH](O)[CH](O)[CH](O)C(=O)NNC1=CC=CC=C1,7,6,10,7
1679 CC(=O)OC[CH]1O[CH](OC[CH]2O[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]2OC(C)=O)[CH](OC(C)=O)[CH](OC…
1680 CC(=O)OC[CH]1O[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1O[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC…
1683 O[CH](COC(=O)C1=CC=CC=C1)[CH](O)[CH](O)[CH](O)COC(=O)C2=CC=CC=C2,8,4,12,11
1685 CC(=O)OC[CH]1O[CH](O[C]2(COC(C)=O)O[CH](COC(C)=O)[CH](OC(C)=O)[CH]2OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=…
1686 CC(=O)OC[CH]1O[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1O[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC…
1688 OC1=C2C=CC(=CC2=CC(=C1)S(O)(=O)=O)NC3=CC4=CC(=CC(=C4C=C3)O)S(O)(=O)=O,7,5,11,4
1689 OC1=C2C=CC(=CC2=CC(=C1)S(O)(=O)=O)NC(=O)NC3=CC4=C(C=C3)C(=CC(=C4)S(O)(=O)=O)O,9,6,13,6
1690 CC(=O)NC1=CC(=CC=C1)N,3,2,3,2
1691 CC(=O)NC1=CC=C(C=O)C=C1,3,1,3,3
1692 ClC1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O,2,0,3,0
1693 CC1=C(N)C=CC(=C1)N.OS(O)(=O)=O,4,4,7,0
1694 OC1=CC2=C(C=C1)C=CC(=C2)S(O)(=O)=O,3,2,5,1
1695 CC(=O)NC1=CC(=C(NC(C)=O)C=C1)[N+]([O-])=O,6,2,7,5
1697 ClC(=O)C=CC(Cl)=O,2,0,4,2
1700 CCCC[CH](CC)COC(=O)CCl,2,0,4,8
1710 CCN(CC)C(S)=S,2,1,3,3
1712 CC[CH](C)N([CH](C)CC)C(=O)[CH](C)Br,2,0,6,6
1713 CCC(CC)CNC(=O)[CH](C)Br,2,1,4,6
1716 CCN(CC)C(=O)CCl,2,0,3,4
1719 N#CSCC1=CC=CC=C1,2,0,2,2
1720 [O-][N+](=O)C1=CC=C(OC(=O)OC2=CC=C(C=C2)[N+]([O-])=O)C=C1,7,0,9,6
1721 [O-][N+](=O)C1=CC=C(Cl)C(=C1)OC(=O)OC2=CC(=CC=C2Cl)[N+]([O-])=O,7,0,11,6
1722 BrC1=CC(=C(OC[CH]2CO2)C(=C1)Br)Br,2,0,6,3
1723 [O-][N+](=O)C1=CC=C(OC[CH]2CO2)C=C1,4,0,6,4
1724 [O-][N+](=O)C1=C(OC[CH]2CO2)C=CC=C1,4,0,6,4
1725 BrC1=CC2=C(OC3=CC=CC=C23)C=C1,1,0,2,0
1727 CCOC(=O)C1=CC2=C3C=CC=CC3=CC=C2C=C1,2,0,2,3
1728 OC(=O)C=CC=CC1=CC=C(Cl)C=C1,1,1,3,3
1729 CN1N(C2=CC=CC=C2)C(=O)C(=C1C)N,4,1,4,1
1730 NC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)NC3=CC4=CC(=CC(=C4C=C3)O)S(O)(=O)=O,8,5,10,7
1731 NC1=CC=C(C=C1)C(=O)NC2=CC3=CC(=CC(=C3C=C2)O)S(O)(=O)=O,6,4,8,4
1732 NC1=CC=CC(=C1)C(=O)NC2=CC3=CC(=CC(=C3C=C2)O)S(O)(=O)=O,6,4,8,4
1733 OC1=C2C=C(NC3=CC=CC=C3)C=CC2=C(C=C1)S(O)(=O)=O,4,3,6,3
1734 OC1=C2C=CC(=CC2=CC(=C1)S(O)(=O)=O)NC3=CC=CC=C3,4,3,6,3
1735 OS(=O)(=O)C1=C2C(=CC=CC2=CC=C1)NC3=CC=CC=C3,3,2,5,3
1736 CC(=O)NC(=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](COC(C)=O)OC(C)=O,…
1737 CC(=O)OC[CH](OC(C)=O)[CH]1OC(O[CH]([CH](COC(C)=O)OC(C)=O)C1OC(C)=O)C2=CC=CC=C2,12,0,16,15
1738 OC[CH](O)[CH]1OC(O[CH]([CH](O)CO)C1O)C2=CC=CC=C2,7,5,11,5
1739 O[CH]1CO[CH](O[CH]1[CH](O)[CH]2O[CH](OC[CH]2O)C3=CC=CC=C3)C4=CC=CC=C4,7,3,14,4
1741 O[CH]([CH](O)[CH](O)C1=NC2=CC=CC=C2N1)[CH](O)C3=NC4=CC=CC=C4N3,8,6,12,5
1742 C1O[CH](O[CH]1[CH]2O[CH](O[CH]3CO[CH](O[CH]23)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6,6,0,13,4
1743 CC(=O)OC[CH](OC(C)=O)[CH](OC(C)=O)[CH]1O[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O.CC(=O)O…
1744 CC(=O)O[CH]1CO[CH](OC2=C(Br)C=C(Br)C=C2Br)[CH](OC(C)=O)[CH]1OC(C)=O,8,0,15,8
1745 CC(C)(O)O.CC1(O)C(O)C(O)C1(O)CO,7,7,7,1
1747 N=C(NC1=C2C=CC=CC2=C3C=CC=CC3=C1)NC4=C5C=CC=CC5=C6C=CC=CC6=C4,2,3,3,4
1748 OC1=CC=C2C=CC3=C(C=CC=C3)C2=C1C=O,2,1,2,1
1749 NNC(=O)CCC1=CC2=C3C=CC=CC3=CC=C2C=C1,3,2,3,4
1750 CCN(CC)C[CH](O)C1=CC2=C3C=C(O)C=CC3=CC=C2C=C1,3,2,4,5
1751 OC(=O)C=CC1=C(Cl)C=CC=C1Cl,1,1,4,2
1752 CCOC(=O)CCC(=O)C1=C2C=CC=CC2=C(OC)C=C1,4,0,4,7
1755 NC1=CC2=C3C=CC=CC3=CC=C2C=C1,1,1,1,0
1756 CC(C)(C1=CC=C(O)C=C1)C2=CC=C(O)C=C2,2,2,2,2
1758 C[CH](C1=CC=CC=C1)C2=C(O)C=CC=C2,1,1,2,2
1759 C[CH](C1=CC=CC=C1)C2=C(O)C=CC(=C2)C,1,1,2,2
1761 CC1=CC=CC(=C1O)C(O)=O,2,2,3,1
1763 CC(=O)NC1=CC=C(C=O)C=C1,3,1,3,3
1764 CCC(C)(C1=CC=C(O)C=C1)C2=CC=C(O)C=C2,2,2,2,3
1765 COC(=O)C1=CC2=C3C=CC=CC3=CC=C2C=C1,2,0,2,2
1766 OS(=O)(=O)C1=CC2=C3C=CC=CC3=CC=C2C=C1,2,1,4,1
1767 OC(=O)C=CC=CC1=CC=CC=C1,1,1,2,3
1768 CC(=O)OC1=CC2=C3C=C(C=CC3=CC=C2C=C1)C(C)=O,3,0,3,3
1769 NC1=CC=C(C=C1)C=CC(O)=O,2,2,3,2
1770 NCCC1=CC2=C3C=CC=CC3=CC=C2C=C1,1,1,1,2
1772 CCOC1=C(C=O)C=CC=C1,2,0,2,3
1773 CN(C)C1=C(C)C=CC=C1,1,0,1,1
1774 CN(C)C1=CC=C(C)C=C1,1,0,1,1
1775 [O-][N+](=O)C1=CC(=C(NC2=C(C=C(C=C2[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)C(=C1)[N+]([O-])=O)[N+]([…
1776 BrC1=CC=C(OC2=CC=C(Br)C=C2)C=C1,1,0,3,2
1777 CN(C)C1=CC=CC(=C1)C,1,0,1,1
1778 CC1=NC2=C(C=CC=C2)N=C1C,2,0,2,0
1782 OS(=O)(=O)C1=C(C=CC2=C(C=C(C=C2)[N+]([O-])=O)S(O)(=O)=O)C=CC(=C1)[N+]([O-])=O,8,2,14,6
1783 CCOC(=O)CC(=C)C(=O)OCC,4,0,4,7
1784 CC1=CC(=C(C=C1)C(=O)CCl)C,1,0,2,2
1785 [O-][N+](=NC1=CC=CC=C1)C2=CC=CC=C2,2,0,3,2
1786 CC1=C(C=CC=C1)N=NC2=CC(=C(N)C=C2)C,3,1,3,2
1787 CC(=O)OC(OC(C)=O)C1=C(OC(C)=O)C(=CC(=C1)Br)Br,6,0,8,7
1788 CN(C)C1=CC(=C(CC2=C(Cl)C=C(C=C2N)N(C)C)C(=C1)N)Cl,4,2,6,4
1789 CNC1=CC=C(NC)C=C1.OC(=O)C(O)=O,4,4,6,3
1790 O=CNC1=C(C=CC=C1)C2=CC=CC=C2,2,1,2,3
1792 CCOC1=CC(=CC=C1O)C=O,3,1,3,3
1794 CCN(CC1=CC=CC=C1)C2=CC=CC=C2,1,0,1,4
1795 OC1=CC=C(C=C1)S(=O)C2=CC=C(O)C=C2,3,2,4,2
1796 CC1=CC=C(C=C1)C(=O)C2=CC=C(C)C=C2,1,0,1,2
1797 CC(C)NC(C)C,1,1,1,2
1798 CCOC1=C(O)C=CC=C1,2,1,2,2
1799 OC1=C2N=CC=CC2=C(Br)C=C1Br,2,1,4,0
1801 NC(=O)CC(O)=O,2,2,4,2
1802 CCC(CC)C1=CC=[N+](C=C1)[Cu](SC#N)(SC#N)[N+]2=CC=C(C=C2)C(CC)CC,4,0,7,10
1803 CCC(CC)C1=CC=[N+](C=C1)[Cu](SC#N)(SC#N)[N+]2=CC=C(C=C2)C(CC)CC,4,0,7,10
1804 SC#N.C1=CC=[N+](C=C1)[Zn++]([N+]2=CC=CC=C2)([N+]3=CC=CC=C3)[N+]4=CC=CC=C4,2,1,7,4
1805 CCC1=CC=[N+](C=C1)[Mn](SC#N)(SC#N)([N+]2=CC=C(CC)C=C2)([N+]3=CC=C(CC)C=C3)[N+]4=CC=C(CC)C=C4,4,0,9,…
1806 N#CS[Mn](SC#N)([N+]1=CC=CC=C1)([N+]2=CC=CC=C2)([N+]3=CC=CC=C3)[N+]4=CC=CC=C4,4,0,9,6
1807 CC1=CC=[N+](C=C1)[Ni](SC#N)(SC#N)([N+]2=CC=C(C)C=C2)([N+]3=CC=C(C)C=C3)[N+]4=CC=C(C)C=C4,4,0,9,6
1808 Cl[Cu](Cl)([N+]1=C2C=CC=CC2=CC=C1)[N+]3=C4C=CC=CC4=CC=C3,0,0,5,2
1809 CCC1=CC=[N+](C=C1)[Cu](SC#N)(SC#N)[N+]2=CC=C(CC)C=C2,4,0,7,6
1810 N#CS[Co](SC#N)([N+]1=CC=CC=C1)([N+]2=CC=CC=C2)([N+]3=CC=CC=C3)[N+]4=CC=CC=C4,4,0,9,6
1811 CC1=CC=[N+](C=C1)[Mn](SC#N)(SC#N)([N+]2=CC=C(C)C=C2)([N+]3=CC=C(C)C=C3)[N+]4=CC=C(C)C=C4,4,0,9,6
1812 CCC1=CC=[N+](C=C1)[Cd](SC#N)(SC#N)[N+]2=CC=C(CC)C=C2,4,0,7,6
1813 CCCC1=CC=[N+](C=C1)[Zn++]([N+]2=CC=C(CCC)C=C2)([N+]3=CC=C(CCC)C=C3)[N+]4=CC=C(CCC)C=C4.SC#N,2,1,7,12
1814 CCC(CC)C1=CC=[N+](C=C1)[Mn+3]([SH+]C#N)([SH+]C#N)([N+]2=CC=C(C=C2)C(CC)CC)([N+]3=CC=C(C=C3)C(CC)CC)…
1815 CC1=[N+](C=CC=C1)[Cu](Cl)(Cl)[N+]2=C(C)C=CC=C2,0,0,5,2
1816 CC1=CC=[N+](C=C1)[Cd](SC#N)(SC#N)[N+]2=CC=C(C)C=C2,4,0,7,4
1817 CC1=CC=[N+](C=C1)[Cu](SC#N)(SC#N)[N+]2=CC=C(C)C=C2,4,0,7,4
1818 CCCCCC1=CC=[N+](C=C1)[Cu](Cl)(Cl)[N+]2=CC=C(CCCCC)C=C2,0,0,5,10
1819 CC1=CC=[N+](C=C1)[Zn++]([N+]2=CC=C(C)C=C2)([N+]3=CC=C(C)C=C3)[N+]4=CC=C(C)C=C4.SC#N,2,1,7,4
1820 CCC(CC)C1=CC=[N+](C=C1)[Cu](Cl)(Cl)[N+]2=CC=C(C=C2)C(CC)CC,0,0,5,8
1821 CC1=[N+](C=CC=C1)[Co](SC#N)(SC#N)([N+]2=C(C)C=CC=C2)([N+]3=C(C)C=CC=C3)[N+]4=C(C)C=CC=C4,4,0,9,6
1822 N#CS[Cu](SC#N)([N+]1=C2C=CC=CC2=CC=C1)[N+]3=C4C=CC=CC4=CC=C3,4,0,7,4
1824 N#CS[Cd](SC#N)([N+]1=CC=CC=C1)[N+]2=CC=CC=C2,4,0,7,4
1825 CCCCCC1=CC=[N+](C=C1)[Ni](SC#N)(SC#N)([N+]2=CC=C(CCCCC)C=C2)([N+]3=CC=C(CCCCC)C=C3)[N+]4=CC=C(CCCCC…
1828 CCOC1=CC=C(NC(N)=O)C=C1,3,2,4,4
1829 OCC1=C2C=CC=CC2=C3C=CC=CC3=C1,1,1,1,1
1830 CC(=O)OCC(COC(C)=O)(COC(C)=O)COC(C)=O,8,0,8,12
1831 CC(C)[CH]1CC=C(C)C=C1,0,0,1,1
1832 CC(CC(C)=NO)=NO,4,2,4,2
1833 ClC1=C(Cl)C=C(C=C1)S(=O)(=O)OC2=CC=CC=C2,3,0,6,3
1834 N#CCCCOC1=CC=CC=C1,2,0,2,4
1835 CCCCN(CCCC)CCC[CH](O)C1=CC=CC=C1,2,1,3,11
1836 OS(=O)(=O)C1=CC=C(C=C1)N=NC2=CC=CC=C2,4,1,6,3
1837 C[N+](C)(C)CCC1=CC=CC=C1,0,0,1,3
1838 CN(C)CCC1=CC=CC=C1,1,0,1,3
1839 NC1=C(C=CC=C1)C=C(C(O)=O)C2=CC=CC=C2,2,2,3,3
1840 OC1=CC=C(C=C1)S(O)(=O)=O,3,2,5,1
1841 ClCCOCCOC1=CC=CC=C1,2,0,3,6
1842 N#CCCCC1=CC=CC=C1,1,0,1,3
1843 S1C2=C(C=CC=C2)N=C1C3=CC=CC=C3,2,0,2,1
1844 OC(=O)COC1=CC=CC(=C1)OCC(O)=O,4,2,6,6
1847 OC1=CC=C(C=C1)C2=CC=CC=C2,1,1,1,1
1848 C[CH](C1=CC=CC=C1)C2=CC=C(O)C=C2,1,1,2,2
1849 CC[CH](C(O)=O)C1=CC=CC=C1,1,1,3,3
1850 CC[CH](C(N)=O)C1=CC=CC=C1,1,1,3,3
1851 OCCOC1=CC=C(OCCO)C=C1,4,2,4,6
1853 OCCOC1=CC=CC=C1,2,1,2,3
1854 NC(=O)COC1=CC=CC=C1,2,1,3,3
1855 C[CH](OC1=CC=CC=C1)C(O)=O,2,1,4,3
1856 OC1=C2C=CC=CC2=CC=C1C(=O)OC3=CC=CC=C3,3,1,3,3
1857 ClC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=C2,3,0,5,3
1859 O[CH]1CCCC[CH]1C2=CC=CC=C2,1,1,3,1
1861 [O-][N+](=O)C1=CC(=C(Cl)C(=C1)[N+]([O-])=O)[N+]([O-])=O,6,0,10,3
1862 COC1=C(NC(C)=O)C=CC(=C1)N,4,2,4,3
1863 N(NC1=NC2=CC=CC=C2C=C1)C3=CC=CC=C3,3,2,3,3
1864 CC(=O)C1=CC=C(C=C1)C2=CC=CC=C2,1,0,1,2
1865 CC(=O)COC1=CC=CC=C1,2,0,2,3
1866 NC(=O)CC1=CC=CC=C1,1,1,2,2
1867 C1CCC2=C3C=CC=CC3=C(CCC4=C5C=CC=CC5=C6CCCCC6=C4)C=C2C1,0,0,0,3
1868 NC1=NC(=C(C=C1)N=NC2=CC=CC=C2)N,5,2,5,2
1869 OC[CH]1COC2=C(O1)C=CC=C2,3,1,4,1
1870 CC(C)(C1=CC(=C(O)C=C1)[N+]([O-])=O)C2=CC(=C(O)C=C2)[N+]([O-])=O,6,2,8,4
1871 NC1=C(Br)C=C(CC2=CC(=C(N)C=C2)Br)C=C1,2,2,4,2
1872 COC1=CC(=C2N=CC=CC2=C1)[N+]([O-])=O,4,0,5,2
1873 NC1=CC=C(C=C1)S(=O)(=O)C2=CNC(=N)S2,5,3,7,2
1874 OC(=O)C1=CC(=CC=C1O)C2=CC=CC=C2,2,2,3,2
1875 OC(=O)C1=CC=CC(=C1O)C2=CC=CC=C2,2,2,3,2
1876 OC1=CC=C(C=C1)C(=O)C2=CC=CC=C2,2,1,2,2
1877 CC(C)C1=CC=C(O)C=C1,1,1,1,1
1879 CC(=O)OCC(=O)C1=CC=C(C=C1)C2=CC=CC=C2,3,0,3,5
1892 OC(=O)C#CC(O)=O,2,2,4,0
1896 CC(C)C1=CC=C(C=C1)C(O)=O,1,1,2,2
1897 OC(=O)C1=C(N=CC=N1)C(O)=O,4,2,6,2
1898 C1=CC=[N+](C=C1)C2=CC=NC=C2,1,0,2,1
1901 NC1=NC=CC=N1,3,1,3,0
1908 ON=CC1=CC=CO1,3,1,3,1
1909 CC(=O)N1CC(=O)NC1=S,4,1,5,1
1910 NC1=NC(=CC=C1)N,3,2,3,0
1911 OC(=O)C1=C2C=CC=CC2=C3C=CC=CC3=C1,1,1,2,1
1912 OC1=CC2=C(C=C1)C3=CC=CN=C3C4=C2C=CC=C4,2,1,2,0
1913 NC(=O)C1=C2C=CC=CC2=C3C=CC=CC3=C1,1,1,2,1
1914 COC(=O)CCC1=C2C=CC=CC2=C3C=CC=CC3=C1,2,0,2,4
1915 C[N+]1=C2C=CC=CC2=C3C=CC=CC3=C1,0,0,1,0
1916 CC(O)=O.C1NC2=CC=CC=C2C3=C1C=CC=C3,2,2,3,0
1917 NNC(=O)CCC1=C2C=CC=CC2=C3C=CC=CC3=C1,3,2,3,4
1918 COC1=CC2=C3C=CC=CC3=C(C=C2C=C1)C(C)=O,2,0,2,2
1919 OC(=O)C=CC1=C2C=CC=CC2=C3C=CC=CC3=C1,1,1,2,2
1920 CN(C)C[CH](O)C1=C2C=CC=CC2=C3C=CC=CC3=C1,2,1,3,3
1921 O=CC1=C2C=CC=CC2=C3C=CC=CC3=C1,1,0,1,1
1922 CC(=O)N1C2=C(C=CC=C2)S(=O)C3=C1C=CC=C3,3,0,4,1
1929 CC(=O)C1CC1,1,0,1,1
1931 OCC1=CC(=O)C(=CO1)O,4,2,4,1
1932 OC1=CC=C(C=C1)[As](O)(O)=O,2,3,5,1
1936 OC[CH]1O[CH](OC2=C(C=CC=C2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O,8,4,14,4
1938 CO[CH]1O[CH](COS(=O)(=O)C2=CC=C(C)C=C2)[CH](OC(=O)C3=CC=CC=C3)[CH](OC(=O)C4=CC=CC=C4)[CH]1OC(=O)C5=…
1939 CC(=O)OC[CH]1O[CH](OCCCC2=CC=CC=C2)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O,10,0,15,14
1940 OC[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)C(=O)NNC1=CC=CC=C1,9,8,14,9
1942 CO[CH]1O[CH]2CO[CH](O[CH]2[CH](O)[CH]1O)C3=CC=CC=C3,6,2,12,2
1943 COC1=CC2=C(C=C1)N=CC=C2,2,0,2,1
1945 CC(=O)OC[CH]1O[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1O[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC…
1947 CC1=CC=C(C=C1)S(=O)(=O)NN=C[CH](O)[CH](O)[CH](O)[CH](O)CO,9,6,14,8
1948 C[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)C(=O)NNC1=CC=CC=C1,8,7,13,8
1951 C[CH](O)[CH](O)[CH](O)[CH](O)C(C=NNC1=CC=CC=C1)=NNC2=CC=CC=C2,8,6,12,9
1953 N1C=CC2=CC=CC=C12,1,1,1,0
1954 O=C1C2=C(CC3=C1C=CC=C3)C=CC=C2,1,0,1,0
1955 OC(=O)C1=C(C=CC=C1)C2=C(C=CC=C2)C(O)=O,2,2,4,3
1956 C=CCNC1=CC=CC=C1,1,1,1,3
1957 O=C(CC(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3,1,0,1,5
1958 NC(=O)CC1=CNC2=C1C=CC=C2,2,2,3,2
1959 CCOC(=O)[CH](C(=O)CC1=CC=CC=C1)C2=CC=CC=C2,3,0,4,7
1961 OC[CH](O)[CH](O)[CH](O)[CH](O)C(SCC1=CC=CC=C1)SCC2=CC=CC=C2,7,5,11,11
1962 OC(C1=CC=CC=C1)(C2=CC=CC=C2)C(O)(C3=CC=CC=C3)C4=CC=CC=C4,2,2,2,5
1967 COCC1=C(O[CH]2O[CH](CO)[CH](OC)[CH](OC)[CH]2OC)C=CC=C1,7,1,12,8
1968 N[CH](CC(O)=O)C1=CC=CC=C1,2,2,4,3
1969 N1C2=CC=CC=C2SC3=C1C=CC4=C3C=CC=C4,2,1,2,0
1970 NC1=C2C=CC=CC2=C3C=CC=CC3=C1,1,1,1,0
1972 O=C(C=CC(=O)C1=CC=CC=C1)C2=CC=CC=C2,2,0,2,4
1973 CCC1=CC=C(C)N=C1,1,0,1,1
1975 CCC(CC)(C(O)=O)C(O)=O,2,2,4,4
1976 COC1=CC=C(C=C1)C=NN=CC2=CC=C(OC)C=C2,4,0,4,5
1977 ON=C1C2=C(C=CC=C2)C3=CC=CC=C13,2,1,2,0
1978 CC1=C(C=CC(=C1)N)C2=C(C)C=C(N)C=C2,2,2,2,1
1979 ClC1=CC=CC(=C1)C=CC(=O)C2=CC=CC=C2,1,0,2,3
1980 O=C(C=CC=CC1=CC=CC=C1)C2=CC=CC=C2,1,0,1,4
1981 O=C(N1CCCCC1)C2=CC=CC=C2,2,0,2,2
1982 [O-][N+](=O)C1=C2C=CC=C(Br)C2=CC=C1,2,0,4,1
1983 [O-][N+](=O)C1=C(C=CC=C1)C#N,3,0,4,1
1984 CC1=[N+](C=CC=C1)[Cd](SC#N)(SC#N)[N+]2=C(C)C=CC=C2,4,0,7,4
1985 CC1=CC=[N+](C=C1)[Co](SC#N)(SC#N)([N+]2=CC=C(C)C=C2)([N+]3=CC=C(C)C=C3)[N+]4=CC=C(C)C=C4,4,0,9,6
1986 CCCCCC1=CC=[N+](C=C1)[Co](SC#N)(SC#N)([N+]2=CC=C(CCCCC)C=C2)([N+]3=CC=C(CCCCC)C=C3)[N+]4=CC=C(CCCCC…
1987 CCCCCC1=CC=[N+](C=C1)[Cd](SC#N)(SC#N)[N+]2=CC=C(CCCCC)C=C2,4,0,7,12
1988 CCCCCC1=CC=[N+](C=C1)[Mn+3]([SH+]C#N)([SH+]C#N)([N+]2=CC=C(CCCCC)C=C2)([N+]3=CC=C(CCCCC)C=C3)[N+]4=…
1989 CCCCCC1=CC=[N+](C=C1)[Cu](SC#N)(SC#N)[N+]2=CC=C(CCCCC)C=C2,4,0,7,12
1990 CCC(CC)C1=CC=[N+](C=C1)[Ni](SC#N)(SC#N)([N+]2=CC=C(C=C2)C(CC)CC)([N+]3=CC=C(C=C3)C(CC)CC)[N+]4=CC=C…
1991 CCC(CC)C1=CC=[N+](C=C1)[Co](SC#N)(SC#N)([N+]2=CC=C(C=C2)C(CC)CC)([N+]3=CC=C(C=C3)C(CC)CC)[N+]4=CC=C…
1992 CCC1=CC=[N+](C=C1)[Zn++]([N+]2=CC=C(CC)C=C2)([N+]3=CC=C(CC)C=C3)[N+]4=CC=C(CC)C=C4.SC#N,2,1,7,8
1994 CCCCC(CCCC)C1=CC=[N+](C=C1)[Cu](SC#N)(SC#N)[N+]2=CC=C(C=C2)C(CCCC)CCCC,4,0,7,18
1995 N[Cu++](N)(N)(N)([NH+]=C=S)[NH+]=C=S.SC#N.C1=CC2=C(C=C1)N=CC=C2,9,7,14,2
1996 CCCC1=CC=[N+](C=C1)[Mn+3]([SH+]C#N)([SH+]C#N)([N+]2=CC=C(CCC)C=C2)([N+]3=CC=C(CCC)C=C3)[N+]4=CC=C(C…
1997 [O-][N+](=O)O[Cu](O[N+]([O-])=O)([N+]1=C2C=CC=CC2=CC=C1)[N+]3=C4C=CC=CC4=CC=C3,6,0,11,6
2000 O=C(NC1=CC=CC=N1)C2=CC=CC=C2,3,1,3,3
2001 CCCCCCCCCCCC[N+]1=CC=C(CCCCCCCCC)C=C1,0,0,1,19
2003 CC(=CC1=CC=CC=C1)[N+]([O-])=O,2,0,3,2
2004 CC(C1=CC=CC=C1)=C(C)C2=CC=CC=C2,0,0,0,2
2005 ClC1=C(C=CC=C1)C=NN=CC2=C(Cl)C=CC=C2,2,0,4,3
2007 N#CC(=CC1=CC=CC=C1)C2=CC=CC=C2,1,0,1,2
2008 CC(=O)[CH]1CCOC1=O,3,0,4,1
2009 NC(=N)C1=CC=CC=C1,0,2,2,1
2010 CCCCCCCCN[CH](C(=O)C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2,2,1,5,11
2011 ClS(=O)(=O)C1=C2C=CC=C(C2=CC=C1)S(Cl)(=O)=O,4,0,8,2
2012 NC1=CC=C(C=C1)[As](O)(O)=O,2,3,5,1
2015 CCOC(=O)[CH](C(=O)CC1=CC=CC=C1)C2=CC=CC=C2,3,0,4,7
2016 OC[CH](O)[CH](O)[CH](O)C(C=NNC1=CC=CC=C1)=NNC2=CC=CC=C2,8,6,11,9
2018 CC1=C2C(=CSC2=CC(=C1)Cl)O,2,1,3,0
2019 CC1=CC(=NC(=N1)O)C,3,1,3,0
2021 NC1=CC=C(C=C1)N=NC2=CC=CC=C2,3,1,3,2
2023 S1C2=C(C=CC=C2)N=C1C3=CC=CC=C3,2,0,2,1
2024 OC1=C(CCC[CH]2CC[CH]3CCCC[CH]3C2)C(=O)C4=C(C=CC=C4)C1=O,3,1,6,4
2025 CCOC(=O)C1=C(O)C2=CC(=CC(=C2N=C1)[N+]([O-])=O)OC,7,1,8,5
2026 N1C2=CC=CC=C2SC3=C1C=CC=C3,2,1,2,0
2028 OC1=C2N=CC=CC2=CC=C1,2,1,2,0
2030 S=C1NC2=CC=CC=C2S1,3,1,3,0
2032 NP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2,3,1,5,4
2033 OC1=CC2=C(C=CC=C2)C=C1,1,1,1,0
2034 [O-][N+](=O)C1=C2N=CC(=CC2=CC=C1)Br,3,0,5,1
2036 CCCCN[CH](C(=O)C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2,2,1,5,7
2038 O=C(C=CC1=CC=CO1)C2=CC=CC=C2,2,0,2,3
2039 NC(=O)CNC1=CC=C(C=C1)[As](O)(O)=O,3,4,7,4
2040 ClC(Cl)=NC1=CC=CC=C1,1,0,3,1
2041 CCN(CC)C[CH](O)C1=CC2=C3C=CC=CC3=CC=C2C=C1,2,1,3,5
2042 OC(C1=CC=C(C=C1)C2=CC=CC=C2)(C3=CC=C(C=C3)C4=CC=CC=C4)C5=CC=C(C=C5)C6=CC=CC=C6,1,1,1,6
2043 OP(=O)(C1=CC=C(C=C1)[N+]([O-])=O)C2=CC=C(C=C2)[N+]([O-])=O,5,1,9,4
2046 CC1=C2C=CC=CC2=NC(=C1)O,2,1,2,0
2047 CCN(CC)CCC(C1=CC=CC=C1)C2=CC=CC=C2,1,0,1,7
2048 CCN(CC)CCCl,1,0,2,4
2049 O=C1C(=C(C2=CC=CC=C2)C(=C1C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5,1,0,1,4
2050 O=CC=CC1=CC=CO1,2,0,2,2
2051 ClS(=O)(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)S(Cl)(=O)=O,4,0,8,3
2052 CC(=CC(=O)C1=CC=CC=C1)C2=CC=CC=C2,1,0,1,3
2053 CC(=O)NNC1=CC=CC=C1,3,2,3,3
2054 CC(=O)C=CC1=CC=CO1,2,0,2,2
2056 OC(=O)C=CC1=CC=C(C=C1)[N+]([O-])=O,3,1,5,3
2058 C1=CC=C(C=C1)C=CC2=CC=CC=C2,0,0,0,2
2059 OC(=O)COC1=CC2=C(C=CC=C2)C=C1,2,1,3,3
2060 O=C1N[CH](CC2=CC=CC=C2)C(=O)N[CH]1CC3=CC=CC=C3,4,2,6,4
2061 CCC(=O)C1=CC2=C3C=CC=CC3=CC=C2C=C1,1,0,1,2
2064 CC1=CC(=CC=C1N)[N+]([O-])=O,3,1,4,1
2066 N(N=NC1=CC=CC=C1)C2=CC=CC=C2,3,1,3,3
2067 ClC1=CC=C(C=O)C=C1,1,0,2,1
2068 OC1=C(C=CC=C1)C=NCCN=CC2=C(O)C=CC=C2,4,2,4,5
2070 OC(=O)CCC(=O)C1=CC2=C(C=CC=C2)C=C1,2,1,3,4
2071 CC1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O,5,1,7,2
2072 NC1=CC(=C(C=C1)C(O)=O)O,3,3,4,1
2073 CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](Cl)CC[C]4(C)[CH]3CC[C]12C,0,0,7,5
2074 NC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4,1,1,1,4
2075 CCN(CC)CCC(=O)C1=CC2=C3C=CC=CC3=CC=C2C=C1,2,0,2,6
2076 OC(=O)C1=C(C=CC=C1)C2=C3C=C(Br)C(=O)C(=C3OC4=C2C=C(Br)C(=C4Br)O)Br,4,2,9,2
2077 CCN(CC)CCC[CH](C)NC1=C2C=CC(=CC2=NC=C1C)Cl.OP(O)(O)=O,4,4,10,8
2078 C[CH](CC(C#N)(C1=CC=CC=C1)C2=CC=CC=C2)N(C)C,2,0,3,5
2080 CCN(CCO)[CH](C(=O)C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2,3,1,6,7
2081 OC(=O)CCC(=O)C1=CC=CC=C1,2,1,3,4
2083 C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4,0,0,1,4
2087 BrC1=CC=C(C=C1)C2=CC=C(Br)C=C2,0,0,2,1
2088 [O-][N+](=O)C1=CC=CC(=C1)N=CC2=CC=CC=C2,3,0,4,3
2089 NC(=O)NN=CC1=CC=C(O1)[N+]([O-])=O,6,2,8,4
2090 OC1=CC=C(C=C1[N+]([O-])=O)[As](O)(O)=O,4,3,8,2
2091 C1=CC=C(C=C1)N=NC2=CC=CC=C2,2,0,2,2
2093 OC1=CC=C2C=CC=CC2=C1C=O,2,1,2,1
2094 CC(C)OC(=O)NC1=CC=CC=C1,3,1,3,4
2095 CCC(=O)C([CH](C)CN(C)C)(C1=CC=CC=C1)C2=CC=CC=C2,2,0,3,7
2096 [O-][N+](=O)C1=CC=C(O1)C=NN2CC(=O)NC2=O,7,1,9,3
2097 OC1=NC(=C2C=CC=CC2=N1)O,4,2,4,0
2098 OC(=O)CC1=CC=C(C=C1)C(O)=O,2,2,4,3
2099 O[Hg]C1=CC=CC=C1.[O-][N+](=O)(=O)[Hg]C2=CC=CC=C2,4,1,7,3
2100 CCC(=N)C([CH](C)CN(C)C)(C1=CC=CC=C1)C2=CC=CC=C2,1,1,3,7
2101 CC1=CC=C(NN)C=C1,2,2,2,1
2102 CCOC1=CC=C(OCC)C=C1,2,0,2,4
2106 NNC(=O)C1=CC2=C(C=CC=C2)C=C1O,4,3,4,2
2109 CC(N)=S,1,1,2,0
2110 OC(=O)CN(CC(O)=O)CC(O)=O,4,3,7,6
2112 CC1=C(O)C(=CC=C1)C,1,1,1,0
2115 SCC(=O)NC1=CC=CC=C1,3,2,3,3
2116 OC1=CC=C(C=O)C=C1,2,1,2,1
2117 S=C1NC2=CC=CC=C2O1,3,1,3,0
2118 COC1=C(O)C(=CC(=C1)C(O)=O)OC,4,2,5,3
2121 OC1=CC=C(OCC2=CC=CC=C2)C=C1,2,1,2,3
2122 O=C(CC(=O)NC1=CC=CC=C1)NC2=CC=CC=C2,4,2,4,6
2123 NC(=O)CC(N)=O,2,2,4,2
2124 CC(=O)NC1=CC=C(N)C=C1,3,2,3,2
2127 CC(C)=CCC[C](C)(OC(C)=O)C=C,2,0,2,6
2128 COC1=CC=C(C=C1)C=CC2=CC=CC=C2,1,0,1,3
2129 CN(C(C)=O)C1=CC=CC=C1,2,0,2,2
2130 COC(=O)[C]1(C)CCC[C]2(C)[CH]3CCC(=CC3=CC[CH]12)C(C)C,2,0,4,3
2133 OCCC1=CC=CC=N1,2,1,2,2
2134 CO[CH](C)CC(O)=O,2,1,4,3
2135 COC1=CC(=CC=C1O)C(C)=O,3,1,3,2
2136 COCCOC(=O)C1=C(C=CC=C1)C(=O)OCCOC,6,0,6,10
2137 COC1=C(C=CC=C1)C2=CC=CC=C2,1,0,1,2
2138 CC(=O)OC1=CC(=C(OC(C)=O)C=C1)OC(C)=O,6,0,6,6
2139 COC1=CC=CC(=C1O)C=O,3,1,3,2
2140 COC1=CC=C(CO)C=C1,2,1,2,2
2141 CC1=C(NCCO)C=CC=C1,2,2,2,3
2142 CC1=CC=CC(=C1)NCCO,2,2,2,3
2143 CC1=CC=C(NCCO)C=C1,2,2,2,3
2144 CC1=NC(=CC=C1)C,1,0,1,0
2145 CC1=CC(=NC=C1)C,1,0,1,0
2146 CC1=C(C)N=CC=C1,1,0,1,0
2150 CC(=O)NC1=CC=C(I)C=C1,2,1,3,2
2151 O=CC1=CC=CS1,2,0,2,1
2152 CC1=CC=C(C=C1)C(N)=O,1,1,2,1
2156 CC1=CC=C(C=C1)S(O)(=O)=O,2,1,4,1
2158 CC1=C(C=CC=C1)C(N)=O,1,1,2,1
2159 CC1=CC=CC(=C1)C(N)=O,1,1,2,1
2162 CCCCNCCSCCC1=CC=CC=C1,2,1,2,9
2165 CC(C)(C)C1=CC=C(OCCO)C=C1,2,1,2,4
2166 CC1=CC(=CC=C1)NC(N)=O,2,2,3,2
2167 CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2,3,1,4,3
2168 CC=C(C)C=O,1,0,1,1
2169 CCCCNS(=O)(=O)C1=CC=C(C)C=C1,3,1,4,5
2170 CC1=CC=C(OP(=O)(OC2=CC=C(C)C=C2)OC3=CC=C(C)C=C3)C=C1,4,0,5,6
2173 OC(=O)C1=C(S)C=CC=C1,2,2,3,1
2174 CC1=C(C=CC=C1)S(N)(=O)=O,2,1,4,1
2175 CC(C)C1=CC(=C(C)C=C1O)C2(OC(=O)C3=C2C=CC=C3)C4=C(C)C=C(O)C(=C4)C(C)C,4,2,4,4
2176 OC(CC(=O)OCC1=CC=CC=C1)(CC(=O)OCC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3,7,1,7,14
2177 OC(=O)C1=CC=CS1,2,1,3,1
2182 CC1=C(C=CC=C1)C(O)=O,1,1,2,1
2183 COC1=CC=C(C=C1)C(=O)C2=CC=CC=C2,2,0,2,3
2185 COC1=CC=C2C=C(C=CC2=C1N)S(O)(=O)=O,4,2,6,2
2186 CC(=C)OC(C)=O,2,0,2,2
2188 CCCCCC[CH](CC=CCCCCCCCC(=O)OCCOC)OC(C)=O,5,0,6,21
2191 CCOC(C)(OCC)C1=CC=CC=C1,2,0,2,5
2193 O=C(OCOC(=O)C1=CC=CC=C1)C2=CC=CC=C2,4,0,4,6
2194 CC[CH](CC1=CC=CC=C1)OC(=O)C2=C(C=CC=C2)C(O)=O,3,1,5,7
2195 C(OC1=CC=C(OCC2=CC=CC=C2)C=C1)C3=CC=CC=C3,2,0,2,6
2197 O=C1OC(=O)C2=C(C3=CC=CC=C3)C4=C(C=CC=C4)C(=C12)C5=CC=CC=C5,3,0,3,2
2198 CC(C)C1=CC(=CC=C1)O,1,1,1,1
2199 CC[CH](C)C1=CC=C(O)C=C1,1,1,2,2
2201 O=C1C2=CC=CC=C2C3=CC=C4C5=CC=C6C7=C(C=CC=C7)C(=O)C8=C6C5=C(C=C8)C9=C4C3=C1C=C9,2,0,2,0
2203 CC1=CC=CC(=C1)C(O)=O,1,1,2,1
2204 CC1=CC=C(C=C1)C(O)=O,1,1,2,1
2206 CC1=CC=C(C=C1)S(=O)(=O)OC2=C(Br)C=C(Br)C=C2Br,3,0,7,3
2208 CC1=CC=C(NS(=O)(=O)C2=CC=C(C)C=C2)C=C1,3,1,4,3
2210 CC1=C(NN)C=CC=C1,2,2,2,1
2211 CC(C)C1=CC(=C(C)C=C1OI)C2=C(C)C=C(OI)C(=C2)C(C)C,2,0,4,5
2212 CNS(=O)(=O)C1=CC=C(C)C=C1,3,1,4,2
2213 CC1=CC=C(C=O)C=C1,1,0,1,1
2214 CN(C1=CC=CC=C1)S(=O)(=O)C2=CC=C(C)C=C2,3,0,4,3
2215 CC(C)C1=C(O)C=C(C)C(=C1)S(O)(=O)=O,3,2,5,2
2216 CC1=CC=C(S)C=C1,1,1,1,0
2217 CC(C)C1=CC(=O)C(=CC1=O)C,2,0,2,1
2218 CN(C)S(=O)(=O)C1=CC=C(C)C=C1,3,0,4,2
2219 O=C(OCC(COC(=O)C1=CC=CC=C1)OC(=O)C2=CC=CC=C2)C3=CC=CC=C3,6,0,6,11
2220 COC(=O)CCS(=O)(=O)CC1=CC=CC=C1,4,0,5,6
2221 C[CH]1CC[CH](C(=O)C1)C(C)(C)NO,3,2,5,2
2223 N#CCCSCC1=CC=CC=C1,2,0,2,4
2224 COC(=O)CCC[CH](SC1=CC=CC=C1)C(=O)OC,5,0,6,9
2225 COC(=O)[CH](C)CSCC1=CC=CC=C1,3,0,4,6
2226 CC(C)SCCC#N,2,0,2,3
2227 N#CCCSC1=CC=CC=C1,2,0,2,3
2228 CC1=CC=C(SCCC#N)C=C1,2,0,2,3
2230 CC(C)(C)SCCO,2,1,2,3
2232 OCCCC1=CC=CC=N1,2,1,2,3
2234 C1=CC=C(C=C1)C2=CC(=NC(=C2)C3=CC=CC=C3)C4=CC=CC=C4,1,0,1,3
2239 CCCC(=O)CC(=O)C1=CC=CC=C1,2,0,2,5
2240 CCCCCC(=O)CC(=O)C(CC)CC,2,0,2,9
2241 CCCCOCCC1=CC=CC=C1,1,0,1,6
2242 CC(=C)CS(O)(=O)=O,2,1,4,2
2243 C[CH](O)COC1=CC=C(C=C1)C(C)(C)C,2,1,3,4
2244 CCCC(O)(C1=CC=CC=C1)C2=CC=CC=C2,1,1,1,4
2246 CC[CH](C)C1=CC=C(OC[CH](C)O)C=C1,2,1,4,5
2247 CC1=CC(C)(C)OC2=C1C=C(O)C=C2,2,1,2,0
2248 CCCCCC[CH](C)C(CC)(C(=O)OCC)C(=O)OCC,4,0,5,13
2250 CC[CH](C1=CC=C(OC)C=C1)[C](O)(CC)C2=CC=C(OC)C=C2,3,1,4,7
2251 CCC(OC(=O)CC)OC(=O)CC,4,0,4,7
2252 CC[CH](C)C1=C(OC[CH](C)O)C=CC=C1,2,1,4,5
2253 OC1=CC(=C(Cl)C=C1Cl)Cl,1,1,4,0
2254 CC(C)C1CCC(O)CC1.CC(C)C2CCC(O)CC2,2,2,2,2
2255 CC1=CC(=C(C)C(=C1)C)OCC(O)=O,2,1,3,3
2256 OC(=O)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)C(O)=O,4,2,6,6
2257 CC(C)(C)C1=CC=C(OC2=CC=CC=C2)C=C1,1,0,1,3
2258 CC(=O)NN,3,2,3,1
2260 COC(=O)[CH](C)CSC1=CC=CC=C1,3,0,4,5
2261 CO[CH]1C[CH]2CC[C]1(C)C2(C)C,1,0,3,1
2265 COC(=O)CCSCC1=CC=CC=C1,3,0,3,6
2267 CC1=CC2=C(C=CC=C2)C=[N+]1CC3=NC4=C(C=CC=C4)C=C3,1,0,2,2
2269 CC1=CC(=CC(=[O+]1)C)SCC(=O)C2=CC(=CC=C2)Br,2,0,4,4
2271 CC1=CC(=C(C=C1)C(=O)C[N+]2=CC=CC=C2)O,2,1,3,3
2273 OC(=O)[CH](CC1=CC=CC=C1)C#N,2,1,4,3
2274 NNC(=O)OCC1=CC=CC=C1,4,2,4,4
2275 CCOC(=O)NN=CC,4,1,4,4
2276 ONC(=O)[CH](CC1=CNC2=C1C=CC=C2)C(O)=O,5,4,7,5
2281 O=S(=O)(NCCNS(=O)(=O)C1=CC=CC=C1)C2=CC=CC=C2,6,2,8,7
2283 C=COC(=O)C1=CC=CC=C1,2,0,2,3
2285 CC(=O)COC(C)=O,3,0,3,3
2286 CC(C)=NOCCC#N,3,0,3,3
2290 CC(=O)O[CH]1CCOC=C1,3,0,4,2
2291 CCOC(=O)C1=CC=CO1,3,0,3,3
2293 CC(=O)OC(OC(C)=O)[CH]1CCCO1,5,0,6,5
2294 CCOC(=O)C(=NNC1=CC=CC=C1)C(=O)OCC,6,1,6,8
2295 CC(C)(O)C1=CC=CS1,2,1,2,1
2297 CCC(=O)CC(=O)C1=CC=CC=C1,2,0,2,4
2299 CC(C)C(C)(C)O,1,1,1,1
2300 CCCC[CH](C(C)=O)C(=O)CC,2,0,3,6
2302 CCCCCCOC(=O)CC(=CC(=O)OCCCCCC)C(=O)OCCCCCC,6,0,6,22
2303 CCCCCC[CH](O)CC=CCCCCCCCC(=O)OCCOC,4,1,5,19
2305 CCCCCC[CH](CC=CCCCCCCCC(=O)OCCCC)OC(C)=O,4,0,5,21
2306 CCCCCC[CH](O)CC=CCCCCCCCC(=O)OC[CH](C)O,4,2,6,18
2307 CCOC(C)=CC(=O)OCC,3,0,3,5
2308 CCOC(=O)C(CC(C(=O)OCC)C(=O)OCC)C(=O)OCC,8,0,8,14
2309 CC(C)C[CH](C)OC(=O)CC(=CC(=O)O[CH](C)CC(C)C)C(=O)O[CH](C)CC(C)C,6,0,9,16
2312 CC1(C)[CH]2CC[C](C)(O)[CH]1C2,1,1,3,0
2313 C[CH](O)COC1=CC=C(C=C1)C2CCCCC2,2,1,3,4
2314 CCCCCC[CH](O)CC=CCCCCCCCC(=O)OCCCC,3,1,4,19
2315 COC1=CC=C(OCCO)C=C1,3,1,3,4
2316 CC(C)[CH]1CCCC[CH]1O,1,1,3,1
2317 CCCC(=O)[CH](CC)C(=O)OCC,3,0,4,7
2318 O[CH]1CC[CH]2CCCC[CH]2C1,1,1,4,0
2319 CCCOC1=CC=C(C=C1)C(=O)OCCN2CCCC2,4,0,4,8
2320 CN(C)C[CH](OC1=CC=CC=C1)[CH](O)C2=CC=CC=C2,3,1,5,6
2321 COC1=C(C[CH](C)N(C)CC2=CC=CC=C2)C=CC=C1,2,0,3,6
2322 NC1=CC=C(C=C1)C(O)=O.C2CCN(C2)CCN3C4=C(SC5=C3C=CC=C5)C=CC=C4,5,2,6,4
2323 CCN(CC)C(=O)C1=C(C)C=C(N)C=C1C,3,1,3,4
2324 ClC1=CC(=CC=C1N=C=O)C2=CC(=C(C=C2)N=C=O)Cl,4,0,6,3
2325 CCSC1=C(Cl)C=C(C=C1)N=[N+]([O-])C2=CC(=C(SCC)C=C2)Cl,4,0,7,6
2326 [O-][N+](=NC1=CC=C(SC2=CC=CC=C2)C=C1)C3=CC=C(SC4=CC=CC=C4)C=C3,4,0,5,6
2328 COC(C)C(NC(=O)C1CCCN1C)C2OC(SCCOC(=O)C3=C(O)C=CC=C3)C(O)C(O)C2O.OC(=O)C4=C(O)C=CC=C4,14,7,15,13
2329 CC(=O)OCCNC1=CC=CC=C1,3,1,3,5
2331 CC(=O)C1=CC=CS1,2,0,2,1
2333 OC(=O)CC(CC(O)=O)C(O)=O,3,3,6,5
2334 CC(=O)OC[CH](CO)OC(C)=O,5,1,6,6
2335 O[CH](C1=CC=C(Cl)C=C1)C(Cl)(Cl)Cl,1,1,6,2
2336 CCCC(=O)C1=CC=CS1,2,0,2,3
2337 CC1=C(OCC(O)=O)C=CC(=C1)Cl,2,1,4,3
2338 C[CH]1C=CC[CH]2[CH]1C(=O)OC2=O,3,0,6,0
2339 COC1=CC=CC(=C1OC)C(N)=O,3,1,4,3
2340 CCOC(=N)C1=CC=CC=C1,1,1,2,3
2341 CC(C)C(O)(C#C)C(C)C,1,1,1,2
2343 CC(C)[CH](O)C(C)(C)[CH](O)C#N,3,2,5,3
2344 CC1=CC=C(Cl)C2=C1C(=O)CC2,1,0,2,0
2345 O=C1CCC(=O)N1C2=CC=CC=C2,3,0,3,1
2346 CC(C)(C)C1=CC(=C(O)C=C1)Br,1,1,2,1
2347 CC(=O)[C](C)(CCC#N)CCC(O)=O,3,1,4,6
2348 CC(C)CCSSCCC(C)C,2,0,2,7
2349 CCCCS(=O)(=O)CC1=CC=CC=C1,2,0,3,5
2350 CC1=CC=C(C)C2=C1CCC2=O,1,0,1,0
2351 CC1=CC(=C(C)C=C1)C(=O)CCC(O)=O,2,1,3,4
2352 ClC1=CC=C(C=C1)C(=C)C2=CC=C(Cl)C=C2,0,0,2,2
2353 ClC(Cl)(Cl)C(C1=CC=C(Br)C=C1)C2=CC=C(Br)C=C2,0,0,5,3
2354 CCCCCCCCCCS(=O)(=O)CC(=O)OCC,4,0,5,13
2355 CC1=C(C=CC=C1)N2C(=O)C3=C(C=CC=C3)C2=O,3,0,3,1
2357 O=C1N(C(=O)C2=C1C=CC=C2)C3=C4C=CC=CC4=CC=C3,3,0,3,1
2359 CC[CH](C#N)C1=CC=CC=C1,1,0,2,2
2360 ClCC(=O)N(CC1=CC=CC=C1)CC2=CC=CC=C2,2,0,3,6
2361 [O-][N+](=O)C1=CC=C(OCC=C)C=C1,3,0,4,4
2362 CCCOC1=CC(=C(C(=O)O[CH](C)CN2CCCC2)C(=C1)C)C,4,0,5,8
2363 CCCOC1=CC(=C(C(=O)OCCN2CCCC2)C(=C1)C)C,4,0,4,8
2364 CN(C)C(=O)C1=CC(=C(Cl)C=C1)[N+]([O-])=O,4,0,6,3
2367 OCCN1CC2=C(C=CC=C2)C1=O,3,1,3,2
2368 CO[CH]1[CH](OC(N)=O)[CH](O)[CH](OC2=CC=C3C(=C(NC(=O)C4=CC=C(O)C(=C4)CC=C(C)C)C(=O)OC3=C2C)O)OC1(C)C…
2369 CC(C)CCC(C)(C)C1=C(O)C=CC(=C1)O,2,2,2,4
2370 O=C1C(CCCC1=CC2=CC=CC=C2)=CC3=CC=CC=C3,1,0,1,2
2372 OC(=O)C1=CC=CC2=C1C(=O)C3=C(C=CC=C3)C2=O,3,1,4,1
2373 CC(C)COC(=O)C1=C(C=CC=C1)C(=O)OC2CCCCC2,4,0,4,7
2374 CC(=O)OCCCC(CCCOC(C)=O)OC(C)=O,6,0,6,12
2376 O=C(OC(C1=CC=CC=C1)=C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4,2,0,2,6
2377 CC1=CC(=O)OC(C)(C)O1,3,0,3,0
2383 C[CH](OC(C)=O)C1=CC=CC=C1,2,0,3,3
2384 CCCCCC[CH](CC=CCCCCCCCC(=O)OC)OC(C)=O,4,0,5,18
2386 CC(=O)OC1=C(C=C(Br)C=C1)C(O)=O,3,1,5,3
2388 COC(=O)[CH](CC(=O)C1=CC=C(C=C1)C2=CC=CC=C2)C3=CC=CC=C3,3,0,4,7
2389 CC(C)C1=C(OCC(O)=O)C=C(C)C=C1,2,1,3,4
2392 CCC(CC)COC(=O)CC(=CC(=O)OCC(CC)CC)C(=O)OCC(CC)CC,6,0,6,19
2394 COC1=CC(=C(OC)C(=C1)OC)OC,4,0,4,4
2396 O[CH](CC=C)C1=CC=CC=C1,1,1,2,3
2398 CC(C)OC[CH](C)O,2,1,3,3
2399 COC1=CC=C(CC2=CC=CC=C2)C=C1,1,0,1,3
2401 CCCCOCC1=CC=C(OC)C=C1,2,0,2,6
2402 CCCCCOC(=O)CC(CC(=O)OCCCCC)C(=O)OCCCCC,6,0,6,20
2403 CCCC[CH](CC)COC(=O)C[CH](CC(=O)OC[CH](CC)CCCC)C(=O)OC[CH](CC)CCCC,6,0,10,26
2404 CCCOC(=O)CC(CC(=O)OCCC)C(=O)OCCC,6,0,6,14
2405 CC(C)C[CH](C)OC(=O)C[CH](CC(=O)O[CH](C)CC(C)C)C(=O)O[CH](C)CC(C)C,6,0,10,17
2406 CCC(CC)COC(=O)CC(CC(=O)OCC(CC)CC)C(=O)OCC(CC)CC,6,0,6,20
2407 CC(C)CCOC(=O)CC(CC(=O)OCCC(C)C)C(=O)OCCC(C)C,6,0,6,17
2409 CCCCOC(=O)[CH](C)OC(=O)OCCOCCOC(=O)OCC(CC)CC,9,0,10,20
2412 CCCCCC[CH](C)OC(=O)CC(=CC(=O)O[CH](C)CCCCCC)C(=O)O[CH](C)CCCCCC,6,0,9,25
2413 CCCC[CH](CC)COC(=O)CC(=CC(=O)OC[CH](CC)CCCC)C(=O)OC[CH](CC)CCCC,6,0,9,25
2415 CCOC(=O)C1=C(C=CC=C1)C(=O)OC2CCCCC2,4,0,4,6
2416 O[CH]1CCCC[CH]1CC2=CC=CC=C2,1,1,3,2
2417 OC1=CC=C(C=C1)S(=O)(=O)C2=C(O)C=CC=C2,4,2,5,2
2418 CC(=O)OC1=CC=C(C=C1)C(=O)C2=CC=C(OC(C)=O)C=C2,5,0,5,6
2419 C(OC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4,1,0,1,6
2421 OC(=O)C1=C(C(O)=O)C(=CC=C1)O,3,3,5,2
2422 C[CH](O)COC1=CC=C(C=C1)C2=CC=CC=C2,2,1,3,4
2423 O(C(C1=CC=CC=C1)C2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4,1,0,1,6
2424 CC(=O)OC1=CC=C(C=C1)C(=O)C2=C(OC(C)=O)C=CC=C2,5,0,5,6
2425 CC(=O)C1=CC(=CC=C1)O,2,1,2,1
2427 CC(C)CCOC(=O)NC1=CC(=CC=C1)Cl,3,1,4,6
2428 CCCCCOC(=O)NC1=CC(=CC=C1)Cl,3,1,4,7
2429 ClC1=CC=CC(=C1)NC(=O)O[CH]2CCC=C2,3,1,5,4
2430 OC(=O)C1=CC=C(O)C(=C1)C(O)=O,3,3,5,2
2431 CC(=O)OC1=CC(=C(O)C=C1)C(O)=O,4,2,5,3
2432 CCOC1=CC=C(NC(=O)C2=C(O)C=CC=C2)C=C1,4,2,4,5
2433 CC(C)=NOC(=O)NC1=CC=C(Cl)C=C1,4,1,5,4
2434 COC1=CC(=C2N=CC=CC2=C1)NCCC[CH]3CCCCN3,4,2,5,6
2435 O[CH]([CH]1CCCCN1)C2=C3C=CC=CC3=NC(=C2)C4=CC(=C(Cl)C=C4)Cl,3,2,7,3
2436 CCN(CC)CCC[CH](C)NCC1=C2C=CC(=CC2=NC=C1)Cl,3,1,5,9
2437 CCN(CC)CCCCCCNC1=C2N=CC=C(C)C2=CC(=C1)OC,4,1,4,11
2438 COC1=CC(=C2N=CC=CC2=C1)NCCCCCC[CH]3CCCCN3,4,2,5,9
2439 COC1=CC(=C2N=CC=CC2=C1)NCCCC3CCNCC3,4,2,4,6
2440 C[CH](CCCN(C)C)NC(=NC1=C2C=CC(=CC2=NC=C1)Cl)C3=CC=C(Cl)C=C3,4,1,7,8
2441 CCN(CC)CCCNC1=C2C=C(Br)C=CC2=NN=C1,4,1,5,7
2443 OC(=O)[CH](CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CS2)S(O)(=O)=O,10,4,15,9
2445 OC(=O)[CH](CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(NC(=O)C[CH](C(O)=O)S(O)(=O)=O)C=C2)S(O)(=O)=O,12,6,…
2446 CCN(CC)CCCNC1=C2C=C(Cl)C=CC2=NC3=C1CCCC3,3,1,4,7
2447 COC1=CC(=C2N=CC=CC2=C1)NCCCCCCC[CH]3CCCCN3,4,2,5,10
2448 CCN(CC)C(=N)NC1=C2C=CC=CC2=C3C=CC=CC3=C1,2,2,3,5
2449 CCCCN(CCCC)CC[CH](O)C1=C2C=CC=CC2=C3C=CC=CC3=C1,2,1,3,10
2450 COC1=CC(=C2N=CC=CC2=C1)NCCCC[CH]3CCCCN3,4,2,5,7
2451 CCN(CC)CCCCNC1=NC(=NC=C1)N,5,2,5,8
2452 ClC1=CC(=C(C=C1)C=CC2=NC=CC=C2)Cl,1,0,3,2
2453 OCC1=C(O)C=CC(=C1)Cl,2,2,3,1
2454 NC(=O)C[CH](NCC1=CC=CC=C1)C(O)=O,3,3,6,6
2455 O=C(CC1=CC=CC=C1)NC(=O)CC2=CC=CC=C2,2,1,3,6
2456 C[CH](CN(C)C)OC(=O)NC1=CC=CC=C1,4,1,5,6
2457 CC(C)CCN(CCCNC1=C2C=C(Cl)C=CC2=NC3=C1CCCC3)CCC(C)C.OP(O)(O)=O,4,4,9,11
2458 ClC1=CC(=C(C=C1)C=NC2=CC=CC=C2)Cl,1,0,3,2
2459 CCC(C)=NOC(=O)NC1=CC=CC=C1,4,1,4,5
2460 CC[CH](C)OC(=O)NC1=CC(=CC=C1)Cl,3,1,5,5
2462 CC[CH]([CH](C1=CC=C(Cl)C=C1)C2=CC(=C(Cl)C=C2)Cl)[N+]([O-])=O,2,0,8,5
2463 ClC1=CC=CC(=C1)NC(=O)OCCC#N,4,1,5,5
2464 OC(=O)C(=CC1=CC=C(Cl)C=C1)C#N,2,1,4,2
2466 OS(=O)(=O)C1=CC(=CC=C1)C=O,3,1,5,2
2467 CCOC(=O)[CH](CC(C)C)NC(=O)C=CC(O)=O,5,2,7,9
2468 CCC[CH](O)CNCC1=CC=C(C=C1)N(C)C,3,2,4,7
2469 CCN(CC)CCNC1=CC=CC=C1,2,1,2,6
2471 [O-][N+](=O)[CH]1C[CH](Br)[CH](Br)C[CH]1C2=CC=CC=C2,2,0,9,2
2472 CC[CH](O)CNCC1=C2C=C(OC)C=CC2=NC=C1,4,2,5,6
2473 CCN(CC)CCCC(C)N=C(C1=CC=C(C=C1)N(C)C)C2=CC=C(C=C2)N(C)C.OC(=O)CC(O)(CC(O)=O)C(O)=O,8,4,11,16
2474 CN(CC(=O)CCCCCCCCC(=O)CN(C)CC1=CC=CC=C1)CC2=CC=CC=C2,4,0,4,17
2475 CCOC(=O)[CH](NC(=O)C=CC(O)=O)C(C)C,5,2,7,8
2476 O=C(NC1=CC=CC=C1)ON=C2CCCCC2,4,1,4,4
2478 CC(C)(C)C1=C(O)C=C(C(O)=O)C(=C1)O,3,3,4,2
2479 CC(C)(C)C1=C(O)C(=CC(=C1)O)C(O)=O,3,3,4,2
2480 CCN(CC)CCC[CH](C)NC1=C2CCCCC2=NC3=CC=CC=C13.OP(O)(O)=O,4,4,9,8
2481 CC(C)=NOC(=O)N(C1=CC=CC=C1)C2=CC(=CC=C2)C,4,0,4,5
2482 Cl[CH]1CC[CH](Cl)[CH]1Cl,0,0,6,0
2485 CC1(C)[CH]2CC[CH](CCOC(=O)C3=C(O)C=CC=C3)[CH]1C2,3,1,6,5
2486 CC(C)(C)OC(=O)NC1=CC(=CC=C1)Cl,3,1,4,4
2487 CC1(C)OC[CH](COC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)O1,3,0,4,6
2489 S1N=NC(=C1C2=CC=CC=C2)C3=CC=CC=C3,3,0,3,2
2490 CC(=O)COC1=C(C=CC=C1)[N+]([O-])=O,4,0,5,4
2491 ON=C(C(=O)C1=CC=CC=C1)[N+]2=CC=CC=C2,3,1,4,3
2492 CCCC(=O)C[N+]1=CC=CC=C1,1,0,2,4
2493 CC1=CC(=CC=C1)C2=CSC(=N)N2,2,2,3,1
2494 ClC1=CC=C(C=C1)C(=O)C[N+]2=CC=CC=C2,1,0,3,3
2495 CC1=CC=C(C=C1)C(=O)CSC2=CC(=[O+]C(=C2)C)C,2,0,3,4
2497 CC(=NNC1=CC=CC=C1)C(O)=O,3,2,4,3
2498 OC(=O)C1=CC=C(NC(=O)OCC2=CC=CC=C2)C=C1,4,2,5,6
2499 CC1=CC(=CC(=[O+]1)C)SCC(=O)C2=CC=CC=C2,2,0,3,4
2500 [O-][N+](=O)C1=CC=C(C=C1)C(=O)C[N+]2=CC=CC=C2,3,0,5,4
2501 C(C1=NC2=CC=CC=C2C=C1)[N+]3=C4C=CC=CC4=CC=C3,1,0,2,2
2502 C(C1=C2C=CC=CC2=NC=C1)[N+]3=CC4=C(C=CC=C4)C=C3,1,0,2,2
2503 CC1=CC(=C(C=C1)C(=O)C[N+]2=CC3=CC=CC=C3C=C2)O,2,1,3,3
2504 N=C1NC(=O)[CH](S1)C2=CC=CC=C2,2,2,5,1
2505 OC(=O)C(=NNC1=CC=CC=C1)C2=CC=CC=C2,3,2,4,4
2506 OC(=O)C1=CC=C(C=C1)N=NC2=CC=CC=C2,3,1,4,3
2507 C[N+]1=CC2=C(C=CC=C2)C=C1.Cl[I]Cl,0,0,4,0
2508 CC1=C(C=CC=C1)C2=CSC(=N)N2,2,2,3,1
2509 COC1=C(OC)C(=CC(=C1)C(O)=O)OC,4,1,5,4
2510 OC(=O)CNC(=O)OCC1=CC=CC=C1,4,2,5,6
2511 N[CH](CSCC1=CC=CC=C1)C(O)=O,3,2,5,5
2512 N=C1NC(=CS1)C2=CC=CC=C2,2,2,3,1
2513 C[CH](NC(=O)C1=CC=C(C=C1)[N+]([O-])=O)C(O)=O,5,2,8,5
2515 [O-][N+](=O)C1=C2N=CC=C(Cl)C2=CC=C1Cl,3,0,6,1
2516 OC(=O)[CH](CSSC[CH](NC(=O)C1=CC=C(C=C1)[N+]([O-])=O)C(O)=O)NC(=O)C2=CC=C(C=C2)[N+]([O-])=O,12,4,18,…
2517 C(C1=NC2=CC=CC=C2C=C1)[N+]3=CC=CC=C3,1,0,2,2
2518 CCCCCC1=CC=[N+](CC(=O)C2=CC=CC=C2)C=C1,1,0,2,7
2519 O=C(C[N+]1=CC=CC=C1)C2=CC=CC=C2,1,0,2,3
2520 C(CCSC1=CC=CC=C1)CSC2=CC=CC=C2,2,0,2,7
2521 CC1=CC(=CC(=[O+]1)C)SCC(=O)C2=C(C=CC=C2)[N+]([O-])=O,4,0,6,5
2522 C[N+]1=C2C=CC=CC2=CC=C1.Cl[I]Cl,0,0,4,0
2524 OC(=O)C1=C(NC(=O)NC2=CC=CC=C2)C=CC=C1,4,3,5,5
2525 COC1=CC=C(C[CH](C)S[CH](CC(O)=O)C(O)=O)C=C1,4,2,8,8
2526 O=C(CCC(=O)NOC(=O)C1=CC=CC=C1)NOC(=O)C2=CC=CC=C2,8,2,8,11
2527 [O-][N+](=O)C1=CC(=C(S[CH]2CCCC[CH]2Cl)C=C1)[N+]([O-])=O,5,0,10,4
2528 ONC(=O)CC1=CC=CC=C1,3,2,3,3
2531 [O-][N+](=O)C=CC1=CC=C(Cl)C=C1,2,0,4,2
2532 CC(C)[CH](NC=O)C(O)=O,3,2,5,4
2533 CC(C)=CC(O)=O,1,1,2,1
2535 CC(=O)SC[CH](Br)C(N)=O,3,1,6,4
2536 ON1C(=O)NC2=C(C=CC=C2)C1=O,5,2,5,0
2541 CCSC(SCC)[CH](OC(C)=O)[CH](OC(C)=O)[CH](COC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)OC(C)=O,9,0,12,19
2545 O[CH]1CO[CH](OCC2=CC=CC=C2)[CH](O)[CH]1O,5,3,9,3
2546 OC[CH](O)[CH](O)[CH](O)[CH](O)C(C=NNC1=CC=CC=C1)=NNC2=CC=CC=C2,9,7,13,10
2548 OC[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)C(=O)NNC1=CC=CC=C1,9,8,14,9
2550 CC(=O)OC[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(=O)[CH](OC(C)=O)[CH]1OC(C)=O,14,0,20,16
2551 COC1=CC2=C(C=C1OC)[C]34CCN5C[CH]3[CH]6[CH]7[CH](CC(=O)N2[CH]47)OCC=C6C5.OC[CH](O)[CH](O)[CH](O)[CH]…
2552 OC[CH](O)[CH]1O[CH](OC2=CC=CC=C2)[CH](O)[CH](O)[CH]1O,7,5,13,4
2553 OC[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)C(C=NNC1=CC=CC=C1)=NNC2=CC=CC=C2,10,8,15,11
2554 O[CH](COC(=O)C1=CC=CC=C1)[CH](O)[CH](O)COC(=O)C2=CC=CC=C2,7,3,10,10
2555 OC[CH]1O[CH](O[CH]2[CH](CO)O[CH](SC3=CC=CC=C3)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O,11,7,21,6
2556 CC(=O)OC[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)C(N)=O,15,1,2…
2558 CC(=O)O[CH]1CO[CH](OCC2=CC=CC=C2)[CH](OC(C)=O)[CH]1OC(C)=O,8,0,12,9
2560 OC1=CC2=C(C=C1)C3=C(C=CC=C3)C=C2,1,1,1,0
2561 OC(=O)CCC1=CC2=C(C=C1)C3=C(CC2)C=CC=C3,1,1,2,3
2562 OC1=C(C=CC=C1)C(=O)OC2=CC=CC(=C2)OC(=O)C3=C(O)C=CC=C3,6,2,6,6
2563 COC1=CC(=C(O)C=C1)C(O)=O,3,2,4,2
2564 S=C(NC1=CC=CC=C1)C2=CC=CC=C2,2,1,2,3
2565 O=C1CCC2=C1C=CC=C2,1,0,1,0
2566 OC(=O)C1=C(I)C(=CC(=C1)I)I,1,1,5,1
2568 CC(=O)OCC=C(C)CCC=C(C)C,2,0,2,6
2570 CCCC[CH](O)CC,1,1,2,4
2575 CC(=O)OCCOCCOCCOC(C)=O,6,0,6,11
2576 OC1=C(C=CC=C1)C=C2NC(=S)NC2=O,4,3,5,1
2579 OC1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O,3,1,3,0
2583 CC1=CC(=C(C)C=C1)O,1,1,1,0
2584 OC1=C(C=CC=C1Cl)C2=CC=CC=C2,1,1,2,1
2586 NC1=C2C=C(C=C(O)C2=CC=C1)S(O)(=O)=O,4,3,6,1
2587 CC(C)[CH]1CC[CH](C)C[CH]1O,1,1,4,1
2589 CC1=CC(=CC=C1)OP(=S)(OC2=CC(=CC=C2)C)OC3=CC(=CC=C3)C,4,0,5,6
2590 CCN(CC)CCC[CH](C)N,2,1,3,6
2592 OC1=C(O)C=C2C(=C1)OC3=CC(=O)C(=CC3=C2C4=CC=CC=C4)O,5,3,5,1
2593 CC(=O)N[N+](C)(C)C,2,1,3,2
2594 [O-][N+](=O)C1=CC2=C(C=C1)C3=C(CC2)C=CC=C3,2,0,3,1
2595 OS(=O)(=O)C1=CC2=C(C=C1)C3=C(C=CC=C3)C=C2,2,1,4,1
2596 CC(=O)C1=CC2=C(C=C1)C3=C(CC2)C=CC=C3,1,0,1,1
2597 NC1=CC2=C(C=C1)C3=C(CC2)C=CC=C3,1,1,1,0
2598 OC1=CC2=C(C=C1)C3=C(CC2)C=CC=C3,1,1,1,0
2599 CC(=O)C1=CC2=C(C=C1)C3=C(CC2)C=C(O)C(=C3)C(C)=O,3,1,3,2
2600 SCCC1=CC=CC=C1,1,1,1,2
2601 OC(=O)C1=C2C=CC=CC2=NC(=C1)C3=CC=CC=C3,2,1,3,2
2603 NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2,4,2,5,3
2604 [O-][N+](=O)C1=C2C(=O)NC(=O)C2=CC=C1,4,1,6,1
2605 CC[CH](O)[CH](C)C=O,2,1,4,3
2606 N(C1=CC=CC=C1)C2=C3C=CC=CC3=CC=C2,1,1,1,2
2607 O=C(CCC(=O)OC1=CC=CC=C1)OC2=CC=CC=C2,4,0,4,7
2608 CC(=NO)C(=NO)C1=CC=CC=C1,4,2,4,2
2609 OC(=O)C1=CC=CC(=C1)S(O)(=O)=O,3,2,6,2
2610 CCCOC(=O)C1=CC(=C(O)C(=C1)O)O,5,3,5,4
2611 O[CH](CC1=CC=CC=C1)C(O)=O,2,2,4,3
2612 C1CN(CCO1)C2=CC=CC=C2,2,0,2,1
2613 CC1=NN(C(=O)C1)C2=CC=CC=C2,3,0,3,1
2617 CC(=O)OC1=CC=C(C=C1)[N+]([O-])=O,4,0,5,3
2625 BrCCCOC1=CC=CC=C1,1,0,2,4
2627 ClC1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2,1,0,2,3
2628 ClCCOCCOC1=CC=C(C=C1)C2CCCCC2,2,0,3,7
2629 CC(=O)C(Cl)(Cl)Cl,1,0,4,1
2637 CC(C)(C)C1=CC=C(OP(=O)(OC2=CC=C(C=C2)C(C)(C)C)OC3=C(C=C(C=C3)C(C)(C)C)C4=CC=CC=C4)C=C1,4,0,5,10
2639 ClC1=CC(=C(OC(=O)OCCOCCOC(=O)OC2=C(Cl)C=C(Cl)C(=C2)Cl)C=C1Cl)Cl,7,0,13,12
2640 CC(=O)CC(=O)NC1=CC=CC=C1,3,1,3,4
2641 ClC1=CC=C(OC(=O)OCC=C)C=C1,3,0,4,5
2642 CCCCCC[CH](CC=CCCCCCCCC(=O)OC[CH](C)OC(C)=O)OC(C)=O,6,0,8,22
2643 O=C1N(C2=CC3=C(C=CC=C3)C=C2)C(=O)C4=C1C=CC=C4,3,0,3,1
2647 CCCCC(CC)COP(=O)OCC(CC)CCCC,3,0,4,14
2652 CCOP(=O)(OCC)C(=O)C1=CC=CC=C1,4,0,5,6
2653 OP(=O)C1=CC=CC=C1,1,1,3,1
2654 CCOP(=O)(CC)OCC,3,0,4,5
2656 CCCCNC1=CC=C(C=C1)C2=CC=C(NCCCC)C=C2,2,2,2,9
2657 CCNC1=CC=C(C=C1)C2=CC=C(NCC)C=C2,2,2,2,5
2661 CCN(CC)CC.OP(=O)(C(=O)NC1=CC=C(Cl)C=C1)C2=CC=CC=C2,4,2,7,7
2662 CC(=O)CC(C)=O,2,0,2,2
2663 CC(C)C[CH](C)O[P](S)(=S)O[CH](C)CC(C)C,3,1,7,8
2665 CC(C)(C[N+]([O-])=O)C[N+]([O-])=O,4,0,6,4
2666 C1CSC2=C(C1)C3=C(C=CC=C3)C=C2,1,0,1,0
2667 OS(=O)(=O)[CH](F)C(=O)C1=CC=CC=C1,4,1,7,3
2668 CC(=C)C(=O)NCNC(=O)C(C)=C,4,2,4,6
2669 ON=C1C2=C(C=CC=C2)S(=O)(=O)C3=CC=CC=C13,4,1,5,0
2671 BrCCN1C(=O)C2=C(C=CC=C2)C1=O,3,0,4,2
2672 S(SC1=CC=CC=C1)C2=CC=CC=C2,2,0,2,3
2673 CC(=O)C(CCC#N)(CCC#N)C(C)=O,4,0,4,6
2674 CC(=C)C(=O)NCO,3,2,3,3
2676 CC1=CC=C(C=C1)S(=O)(=O)C2=C(N)C=CC=C2,3,1,4,2
2680 [O-][N+](=O)C1=CC(=CC(=C1)C(Cl)=O)[N+]([O-])=O,5,0,8,3
2681 O=C(CS(=O)(=O)C1=CC=CC=C1)C2=CC=CC=C2,3,0,4,4
2682 CC1=CC=C(SCCSC2=CC=C(C)C=C2)C=C1,2,0,2,5
2683 CCOC(=O)[CH](SC1=CC=C(C)C=C1)[CH](SC2=CC=C(C)C=C2)C(=O)OCC,6,0,8,11
2684 OC(=O)CCSC1=C(C=CC=C1)[N+]([O-])=O,4,1,6,5
2685 COC1=CC=C(C=C1)C2=CC=CC=N2.OC3=C(C=C(C=C3[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O,9,1,12,5
2686 OS(=O)(=O)CC(=O)C1=CC=C(C=C1)C(=O)CS(O)(=O)=O,6,2,10,6
2687 C[N+](C)(C)C=CC1=CC=CC=C1,0,0,1,2
2688 OS(=O)(=O)CC(S(O)(=O)=O)S(O)(=O)=O,6,3,12,4
2689 CS(=O)(=O)C[CH](O)C1=CC=CC=C1,3,1,5,3
2690 OS(=O)(=O)CC(=O)C1=CC=CC(=C1)C(=O)CS(O)(=O)=O,6,2,10,6
2691 CC1=CC=C(C=C1)S(=O)(=O)CCS(C)(=O)=O,4,0,6,4
2692 O=S1(=O)CCCC2=C1C=CC3=CC=CC=C23,2,0,3,0
2694 O=S1(=O)CCC2=C1C=CC3=CC=CC=C23,2,0,3,0
2695 CC1=CC=C(SC=C(SC2=CC=C(C)C=C2)SC3=CC=C(C)C=C3)C=C1,3,0,3,6
2697 O=S(=O)(C#CC1=CC=CC=C1)C2=CC=CC=C2,2,0,3,1
2698 Br[CH]([CH](Br)C(=O)C1=CC=CC=C1)C2=CC=CC=C2,1,0,5,4
2699 O=S(=O)(CCS(=O)(=O)C1=CC=CC=C1)C2=CC=CC=C2,4,0,6,5
2700 CC(C)(CS(C)(=O)=O)C(O)=O,3,1,5,3
2702 N#CCSC1=CC2=C(C=CC=C2)C=C1,2,0,2,2
2703 CC1=CC=C(C=C1)S(=O)(=O)[CH](CCS(C)(=O)=O)C(=O)C2=CC=CC=C2,5,0,8,7
2704 CC1=CC(=C(SC2=C(C)C=C(C)C=C2C)C(=C1)C)C,1,0,1,2
2705 CC1=CC=C(C=C1)S(C)(=O)=O,2,0,3,1
2706 CC(C)([N+]([O-])=O)C(C)([N+]([O-])=O)[N+]([O-])=O,6,0,9,4
2707 CC1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2,2,0,3,2
2708 O=S1(=O)CCCCC2=CC=CC=C12,2,0,3,0
2709 Br[CH]1CS(=O)(=O)CCC2=C1C=CC=C2,2,0,5,0
2711 CC1=C(C=CC(=C1)Br)S(=O)(=O)C2=CC=CC=C2,2,0,4,2
2712 O=C1C2=C(C=CC=C2)S(=O)(=O)C3=CC=CC=C13,3,0,4,0
2713 Cl[CH]1CS(=O)(=O)CCC2=C1C=CC=C2,2,0,5,0
2714 OC(=O)C1=CC=C(S1)S(=O)(=O)C2=CC=CC=C2,4,1,6,3
2715 BrC1=C(C=CC=C1)S(=O)(=O)C2=CC=CC=C2,2,0,4,2
2716 OC(=O)CCCSC1=CC2=C(C=CC=C2)C=C1,2,1,3,5
2717 CC1=CC=C(S1)S(=O)(=O)C2=CC=CC=C2,3,0,4,2
2718 OC(=O)CSC1=CC2=C(C=CC=C2)C=C1,2,1,3,3
2719 CS(=O)(=O)CC(=O)C1=CC=CC=C1,3,0,4,3
2720 OS(=O)(=O)CCCC1=C2C=CC=CC2=CC=C1,2,1,4,4
2722 OS(=O)(=O)CCCCCCC1=CC=CC=C1,2,1,4,7
2723 CC1=CC=C(SC=CSC2=CC=C(C)C=C2)C=C1,2,0,2,4
2725 CC1=CC(=C(C)C=C1)CCCCS(O)(=O)=O,2,1,4,5
2727 OC(=O)C1=C(C=CC=C1Br)S(=O)(=O)C2=CC=CC=C2,3,1,6,3
2728 CS(=O)(=O)CC(O)(C1=CC=CC=C1)C2=CC=CC=C2,3,1,4,4
2729 CC1=CC=C(C=C1)S(=O)(=O)C(C)(C)C,2,0,3,2
2730 O=C1N(CCN2C(=O)C3=CC=CC=C3C2=O)C(=O)C4=C1C=CC=C4,6,0,6,3
2731 CC1=CC=C(C=C1)[CH](CS(=O)(=O)C2=CC=C(C)C=C2)C3=CC=CC=C3,2,0,4,5
2732 CC1=CC=C(C=C1)S(F)(=O)=O,3,0,4,1
2734 OS(=O)(=O)CC1=C2C=CC=CC2=CC=C1,2,1,4,2
2735 OC(=O)C=CC(O)=O,2,2,4,2
2736 COC1=C(OC)C=C(CC(O)=O)C=C1,3,1,4,4
2737 CCCCOC1=CC=C(OCCCC)C=C1,2,0,2,8
2739 OC(=O)C=CC1=CC=C(Cl)C=C1,1,1,3,2
2740 CC1=NC(=C2C=CC=CC2=N1)O,3,1,3,0
2742 CC1=CC(=C(N)C=C1)[N+]([O-])=O,3,1,4,1
2743 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O,6,4,10,11
2744 CC(=O)N1C(=O)C(=O)C2=C1C=CC=C2,4,0,4,1
2745 O=C(NNC(=O)C1=CC=CC=C1)C2=CC=CC=C2,4,2,4,5
2746 NC(=O)NNC1=CC=CC=C1,3,3,4,3
2747 CC(=O)N1CCOCC1,3,0,3,1
2749 CC(=O)NC(N)=O,2,2,4,2
2750 CC(=O)C(C)(CCC#N)CCC#N,3,0,3,5
2751 CCN(CC)C(=O)C1=CC=C(C=C1)[N+]([O-])=O,4,0,5,5
2752 O=C1N(C2=CC=CC=C2)C(=O)C3=C1C=CC=C3,3,0,3,1
2754 O=C1N(CC2=CC=CC=C2)C(=O)C3=C1C=CC=C3,3,0,3,2
2755 CCCN1C(=O)C2=C(C=CC=C2)C1=O,3,0,3,2
2756 OCCN1C(=O)C2=C(C=CC=C2)C1=O,4,1,4,2
2757 CCN1C(=O)C2=C(C=CC=C2)C1=O,3,0,3,1
2758 CN(C)C1=CC=C(C=C1)N=O,3,0,3,2
2762 CC(C)CCNC(=O)[CH](C)O,3,2,4,5
2763 CCOC(=O)C1=C(C)NC(=O)N[CH]1C2=CC=CC=C2,5,2,6,4
2764 NC(=O)NC1=CC=CC=C1,2,2,3,2
2765 C[CH]1CCC[C]2(C)[CH]1CCC3=C2C=CC(=C3)C(C)C,0,0,2,1
2766 CC1=NC2=C(C=CC=C2)C(=O)N1C3=CC=C(C=C3)C4=CC=C(N)C=C4,4,1,4,2
2767 OC(=O)C1=CC(=C2C=CC=CC2=N1)C(O)=O,3,2,5,2
2768 COC1=CC(=C2N=CC=CC2=C1O)[N+]([O-])=O,5,1,6,2
2772 OC(=O)C1=C(O)C=CC(=C1)I,2,2,4,1
2774 CC(C)OC(=O)OC1=C(Cl)C(=C(Cl)C(=C1Cl)Cl)Cl,3,0,8,4
2776 CC[CH](C)OC(S)=S,2,1,4,3
2777 CCC(C)(C)C1=CC(=C(O)C=C1)Cl,1,1,2,2
2778 O[CH](C1=CC=CC=C1)C(Cl)(Cl)Cl,1,1,5,2
2779 ClC1=CC(=C(COC(=O)OCC2=C(Cl)C=C(Cl)C=C2)C=C1)Cl,3,0,7,6
2781 CCCC[CH](CC)C(=O)O[CH](C)C(=O)NC1=CC=CC=C1,4,1,6,10
2782 CC1(C)[CH](CC[C]2(C)[CH]1CC[C]3(C)[CH]2C(=O)C=C4[CH]5C[C](C)(CC[C]5(C)CC[C]34C)C(O)=O)O[CH]6O[CH]([…
2783 O[CH]1[CH](OC2=C(C(=CC(=C2)O)O)C1=O)C3=CC=C(O)C(=C3)O,7,5,9,1
2784 CC1(C)[CH](C[CH]1C(O)=O)CC(O)=O,2,2,6,3
2785 OC(=O)C1=C2C=CC=CC2=CC=C1O,2,2,3,1
2787 CC1=CC(=C(C=C1O)C2=C(O)C=C(C)C(=C2)O)O,4,4,4,1
2788 O=C1C=CC(=O)C(=C1)C2=CC=CC=C2,2,0,2,1
2789 CC(=O)OC1=CC(=C(OC(C)=O)C=C1)C(O)=O,5,1,6,5
2790 O=C([CH]1CC2=CC=CC=C2C1=O)C3=CC=CC=C3,2,0,3,2
2791 CC(C)[CH](OC(C)=O)C(C)(C)COC(C)=O,4,0,5,7
2792 CCCC(=O)OC(CC)OC(=O)CCC,4,0,4,9
2793 CC(C)CC1=[O+][Cu]2([O+]=C(C)C1)[O+]=C(C)CC(=[O+]2)CC(C)C,0,0,5,4
2796 CC1(C)CC(=CC1=O)C2=CC=CC=C2,1,0,1,1
2797 CCOC(=O)C1=C(OC(=O)OC2=C(C=CC=C2)C(=O)OCC)C=CC=C1,7,0,7,10
2798 C[CH](O)COC1=CC=C(C=C1)C2CCCCC2,2,1,3,4
2799 CCCC1=CC(=CC=C1O)C2=CC=C(O)C(=C2)CCC,2,2,2,5
2800 OC1=CC(=C(O)C=C1)O,3,3,3,0
2801 O[CH]1CC2=C(O)C=C(O)C=C2O[CH]1C3=CC=C(O)C(=C3)O,6,5,8,1
2802 O=C(C1=CC=CC=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4,1,0,1,5
2803 COC1=C(O)C=CC(=C1)C=CC(O)=O,3,2,4,3
2804 CC[CH]1C(=O)C(=C(C2=CC=CC=C2)[C]1(O)C3=CC=CC=C3)CC,2,1,3,4
2805 O=C([CH]1CCC=C1C2=CC=CC=C2)C3=CC=CC=C3,1,0,2,3
2806 O=C1OC(=CC2=CC=CC=C2)C3=C1C=CC=C3,2,0,2,1
2807 O=C1CC2=C(C=CC=C2)C(=O)O1,3,0,3,0
2808 CCOC1=CC(=O)CCC1,2,0,2,2
2809 CC1(C)CC(=O)OC(=O)C1,3,0,3,0
2810 CC1(C)[CH]2CC[CH](CC(O)=O)[CH]1C2,1,1,5,2
2812 OC(=O)C(O)(C1=CC=CC=C1)C2=CC=CC=C2,2,2,3,3
2813 OC1=CC=C(C=C1)C(=O)C2=CC=C(O)C=C2,3,2,3,2
2814 OC1=CC=C(C=C1)C(=O)C2=C(O)C=CC=C2,3,2,3,2
2815 OC[CH]1O[CH](OC2=C(C(=O)CCC3=CC=C(O)C=C3)C(=CC(=C2)O)O)[CH](O)[CH](O)[CH]1O,10,7,15,7
2816 CCC(=O)C1=CC=C(O)C=C1,2,1,2,2
2817 CCCCCC[CH](O)CC=CCCCCCCCC(O)=O,2,2,4,15
2820 ClC1=C(Cl)C2=C(S1)C=CC=C2,1,0,3,0
2822 CC1=CC=C(C=C1)[Sb](C2=CC=C(C)C=C2)C3=CC=C(C)C=C3,0,0,1,3
2824 C1C2=C(C=CC=C2)C(=C1C3=CC=CC=C3)C4=CC=CC=C4,0,0,0,2
2825 S1C2=CC=CC=C2C3=CC=CC=C13,1,0,1,0
2826 C1=CC=C(C=C1)[Sb](C2=CC=CC=C2)C3=CC=CC=C3,0,0,1,3
2827 CC(=O)OCC[C]12CC[CH](C[CH]1Cl)C2(C)C,2,0,5,4
2829 CC(=O)NNC1=CC=CC=C1,3,2,3,3
2830 CC(O)(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2,1,1,3,2
2833 CC1=C(O)C=CC(=C1)Cl,1,1,2,0
2834 OC(=O)C1=CC2=C(C=CC(=C2)S(O)(=O)=O)C=C1O,4,3,7,2
2835 OC(=O)C1=CC=CC(=C1)S(O)(=O)=O,3,2,6,2
2836 ClC(=O)CCC1=CC=CC=C1,1,0,2,3
2837 CC(C)(C)C1=CC(=C(O)C=C1)SC2=CC(=CC=C2O)C(C)(C)C,3,2,3,4
2838 CC1=CC=C(NC2=C3C(=O)C4=CC=CC=C4C(=O)C3=C(O)C=C2)C=C1,4,2,4,2
2839 O=S(=O)(OCCOCCOS(=O)(=O)C1=CC=CC=C1)C2=CC=CC=C2,7,0,9,10
2843 ClC1=C(OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3)C=CC=C1,4,0,6,6
2846 ClS(=O)(=O)C1=CC=CC=C1,2,0,4,1
2847 CC(C)(O)C(Br)(Br)Br,1,1,4,1
2848 BrCC(=O)C1=CC=C(OC(=O)C2=CC=CC=C2)C=C1,3,0,4,5
2849 Br[CH](CCC[CH](Br)C(=O)C1=CC=CC=C1)C(=O)C2=CC=CC=C2,2,0,6,8
2852 OC1=C(Cl)C=CC=C1,1,1,2,0
2853 ClCCOC1=C(C=CC=C1)C2=CC=CC=C2,1,0,2,4
2854 ClC1=CC=C(C=C1)C(=O)C2=CC=CC=C2,1,0,2,2
2858 ClCOC(=O)C1=CC=CC=C1,2,0,3,3
2859 OC1=CC=C(Cl)C=C1,1,1,2,0
2860 CC1=C(O)C(=CC=C1)Cl,1,1,2,0
2862 OC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)C2=CC=CC=C2,5,1,7,3
2863 ClCCOC(=O)C=CC(=O)OCCCl,4,0,6,8
2865 Cl[CH](C1=CC=CC=C1)C(=O)C2=CC=CC=C2,1,0,3,3
2866 CC(C)(C)C1=CC=C(OP(=O)(OC2=CC=C(C=C2)C(C)(C)C)OC3=CC=C(C=C3)C(C)(C)C)C=C1,4,0,5,9
2867 CC(C)(C)C1=CC=C(OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3)C=C1,4,0,5,7
2868 O=P(OC1=C(C=CC=C1)C2=CC=CC=C2)(OC3=C(C=CC=C3)C4=CC=CC=C4)OC5=C(C=CC=C5)C6=CC=CC=C6,4,0,5,9
2869 CC(C)(C)C1=CC(=C(OCCCl)C=C1)Cl,1,0,3,4
2871 O=P(OC1=CC=CC=C1)(OC2=CC=CC=C2)OC3=C(C=CC=C3)C4=CC=CC=C4,4,0,5,7
2872 CC(C)OC(=O)OC1=C(Cl)C=C(Cl)C(=C1)Cl,3,0,6,4
2873 O[As](O)(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)S(O)(=O)=O,3,3,8,3
2874 CC(C)OC(=O)OC1=C(Cl)C=C(Cl)C=C1,3,0,5,4
2875 CC(C)OC(=O)OC1=CC=C(Cl)C=C1,3,0,4,4
2877 CC1=C(O)C(=CC(=C1)I)I,1,1,3,0
2878 COC1=CC=C(OCC=CCl)C=C1,2,0,3,4
2880 C[CH](O)COC1=C(Cl)C=CC=C1,2,1,4,3
2881 C[CH](O)COC1=CC=C(Cl)C=C1,2,1,4,3
2882 OC1=C(C=C(Cl)C=C1Cl)C2=CC=CC=C2,1,1,3,1
2884 NC(=O)C1=CC=C(C=C1)[N+]([O-])=O,3,1,5,2
2886 CCC1=C(OP(=O)(OC2=C(CC)C=CC=C2)OC3=C(CC)C=CC=C3)C=CC=C1,4,0,5,9
2891 O=C(C=NNC1=CC=CC=C1)C2=CC=CC=C2,3,1,3,4
2896 NC1=CC(=C(OC2=CC=CC=C2)C=C1)Cl,2,1,3,2
2900 O=C1C[N+]23CC[N+]45CC(=O)O[Ni]24(O1)(OC(=O)C3)OC(=O)C5,8,0,11,0
2908 CC1=C(N2CCCCC2)S(=O)(=O)C3=CC=CC=C3C1,3,0,4,1
2909 CC(=O)CC(C)=O,2,0,2,2
2911 CC(=O)C(=NNC1=CC=CC=C1)C(O)=O,4,2,5,4
2912 OC(=O)C=CC1=C2C=CC=CC2=CC3=C1C=CC=C3,1,1,2,2
2913 N(N=C(N=NC1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3,4,1,4,5
2914 CC(=O)C1=CC(=CC=C1)C(O)=O,2,1,3,2
2915 CCOC(=O)C(=NNC1=CC=CC=C1)C#N,5,1,5,5
2916 CC(=O)C(=NNC1=CC=CC=C1)N=NC2=CC=CC=C2,5,1,5,5
2917 OC1=CC=C(SC#N)C=C1,3,1,3,1
2918 O=C(NC1=CC=CC=C1)SC2CCCCC2,3,1,3,4
2919 CSC1=CC=CC(=C1)C(O)=O,2,1,3,2
2920 BrC1=CC2=CC=CC=C2S1,1,0,2,0
2921 CS(=O)(=O)C1=CC(=CC=C1)S(Cl)(=O)=O,4,0,7,2
2922 CC1=CC(=CC(=[O+]1)C)SCC(=O)C2=CC=C(Br)C=C2,2,0,4,4
2923 CC(=O)C(=NNC1=CC=CC=C1)C(N)=O,4,2,5,4
2924 O=C(NC1=CC=CC=C1)C(=NNC2=CC=CC=C2)N=NC3=CC=CC=C3,6,2,6,7
2925 CC(=O)[CH](C[N+]1=CC=CC=C1)C2=CC=CC=C2,1,0,3,4
2926 C[N+]1=CC=CC=C1.Cl[I]Cl,0,0,4,0
2927 Cl[I]Cl.ClC(C[N+]1=CC=CC=C1)C2=CC=CC=C2,0,0,5,3
2928 CC1=CC2=CC=CC=C2C=[N+]1C[CH](O)C3=CC=CC=C3,1,1,3,3
2929 ClCS(=O)(=O)CC1=CC=CC=C1,2,0,4,3
2930 [O-][N+](=O)C1=CC(=CC(=C1)C(=O)OC2=CC=C(Br)C=C2)[N+]([O-])=O,6,0,9,5
2931 O=C1NN=C(C(=O)O1)C2=CC=CC=C2,5,1,5,1
2933 CC(C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)([CH]3CC2)C(O)=O,1,1,3,2
2934 CC(C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(CO)[CH]3CC2,1,1,2,2
2935 CC(C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(C#N)[CH]3CC2,1,0,2,1
2936 CC(C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(CN)[CH]3CC2,1,1,2,2
2937 C[C]1(CC[CH]2C(=C1)CC[CH]3[C]2(C)CCC[C]3(C)C(O)=O)C=C,1,1,4,2
2938 CC[C]1(C)CC[CH]2C(=C1)CC[CH]3[C]2(C)CCC[C]3(C)C(O)=O,1,1,4,2
2939 CC(C)C1CCC2(C)C(CCC3C4(C)CCCC23OC4=O)C1,2,0,2,1
2941 CC(C)[CH]1CC[C]2(C)[CH](CC[CH]3[C](C)(CO)CCC[C]23O)C1,2,2,5,2
2942 CC(C)C1=C[C]23CC[CH]4[C](C)(CCC[C]4(C)C(O)=O)[CH]2C[CH]1[CH]5[CH]3C(=O)C=CC5=O,3,1,9,2
2943 CC(=C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(COC(=O)C4=CC=CC=C4)[CH]3C[CH]2OC(=O)C5=CC=CC=C5,4,0,6,8
2944 CC(C)C1=CC2=C(C=C1C(C)=O)[C]3(C)CCC[C](C)(C#N)[CH]3CC2,2,0,3,2
2946 COC(=O)[C]1(C)CCC[C]2(C)[CH]1C[CH](OO)C3=CC=CC=C23,4,1,6,3
2947 COC(=O)[C]1(C)CCC[C]2(C)[CH]1CC(=O)C3=C2C=CC(=C3)C(C)C,3,0,4,3
2948 CC(C)(O)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(CO)[CH]3C[CH]2O,3,3,5,2
2949 CC(=C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(C#N)[CH]3CC2=O,2,0,3,1
2950 CC(C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)([CH](O)C4=CC=CC=C4)[CH]3CC2,1,1,3,3
2951 COC(=O)[C]1(C)CCC[C]2(C)[CH]1CC(=O)C3=C2C=CC(=C3)C(C)=O,4,0,5,3
2952 CC(C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(COCCC#N)[CH]3CC2,2,0,3,5
2953 CC(=O)OC(C)(C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(C#N)[CH]3CC2=O,4,0,5,3
2955 CC(C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(COC(=O)C4=CC=CC=C4)[CH]3C=C2,2,0,3,5
2957 CC(C)C1=CC=C2C(=C1)C(=O)C(=O)C3=C2C=CC=C3C,2,0,2,1
2960 CC(C)[C]1(Cl)CC[CH]2[C]3(C)CCC[C](C)([CH]3C[CH](Cl)[C]2(Cl)[CH]1Cl)C(O)=O,1,1,10,2
2961 CC(=O)C1=CC2=C(C=C1C(C)=O)[C]3(C)CCC[C](C)(C#N)[CH]3CC2=O,4,0,5,2
2962 CC(C)[CH]1CC[CH]2[CH](CC[CH]3[C]2(C)CCC[C]3(C)C(O)=O)C1,1,1,6,2
2963 COC(=O)[C]1(C)CCC[C]2(C)[CH]1[CH](Br)C(=O)C3=C2C=CC(=C3)C(C)C,3,0,6,3
2964 C[CH](O)C1=CC=C(F)C=C1,2,1,3,1
2966 CC1=C(C(=CC(=C1)O)C)[N+]([O-])=O,3,1,4,1
2967 CCCCCC(C)(CC(O)=O)CC(O)=O,2,2,4,8
2968 CC1=C2C=CC=CC2=CCN1,1,1,1,0
2969 CC(C)CCN(CCC(C)C)CCC1=C(C=CC=C1)[N+]([O-])=O,3,0,4,10
2970 CCC(C)(CC(O)=O)CC(O)=O,2,2,4,5
2971 CC1=CC(=CC(=C1O)C)[N+]([O-])=O,3,1,4,1
2972 OC(CN1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3,2,1,2,4
2973 CCOC(=O)C(CCC1=CC=C(C=C1)[N+]([O-])=O)(CCC2=CC=C(C=C2)[N+]([O-])=O)C(=O)OCC,8,0,10,14
2974 CC1=C(Br)C(=CC(=C1)C(C)(C)C)C,0,0,1,1
2975 [O-][N+](=O)C1=CC=C(CCC(CCC2=CC=C(C=C2)[N+]([O-])=O)(C#N)C#N)C=C1,6,0,8,8
2976 NC(=O)C(CCC1=C(C=CC=C1)[N+]([O-])=O)(CCC2=C(C=CC=C2)[N+]([O-])=O)C#N,6,1,9,9
2977 C[CH](O)C1=CC(=CC=C1)F,2,1,3,1
2978 CC1=CC(=C(C(=C1)O)[N+]([O-])=O)C,3,1,4,1
2980 [O-][N+](=O)C1=CC=C(C[CH](Cl)C2=CC=CC=N2)C=C1,3,0,6,4
2981 CC(=O)OCCC1=C(C=CC=C1)C#N,3,0,3,4
2982 C[CH]1CCCC(C1)(CC(O)=O)CC(O)=O,2,2,5,4
2984 ClC1(Cl)C[CH]1C2=CC=CC=C2,0,0,3,1
2986 [O-][N+](=O)C1=CC=C(C[CH](Cl)C2=CC=CC=C2)C=C1,2,0,5,4
2987 CC(=O)OCCC1=CC=C(CCC2=CC=CC=C2)C=C1,2,0,2,7
2988 C1CC2=C(C=CC=C2)C=N1,1,0,1,0
2989 CCOC(=O)C(CCC1=C(C=CC=C1)[N+]([O-])=O)C(=O)OCC,6,0,7,10
2990 COC(=O)C(CCC1=CC=C(C=C1)[N+]([O-])=O)(CCC2=CC=C(C=C2)[N+]([O-])=O)C(C)=O,7,0,9,11
2991 COC(=O)[CH](CCC1=C(C=CC=C1)[N+]([O-])=O)C(C)=O,5,0,7,7
2992 CS(=O)(=O)C1=CC=C(C=O)C=C1,3,0,4,2
2993 CS(=O)(=O)C1=C(C=O)C=CC=C1,3,0,4,2
2994 CCN(CC)CCC1=CC=C(C=C1)[N+]([O-])=O,3,0,4,6
2995 BrC1(Br)C[CH]1C2=CC=CC=C2,0,0,3,1
2996 CCOC(=O)C(CCC1=C(C=CC=C1)[N+]([O-])=O)(CCC2=C(C=CC=C2)[N+]([O-])=O)C(=O)OCC,8,0,10,14
2997 [O-][N+](=O)C1=CC2=C(CC3=C2C=CC=C3)C=C1,2,0,3,1
2998 [O-][N+](=O)C1=C2C=CN=CC2=CC=C1,3,0,4,1
2999 C1CC1C2=CC=CC=C2,0,0,0,1
3000 CS(=O)(=O)C1=CC(=CC=C1)C(O)=O,3,1,5,2
3001 CCOC(=O)C(CC)(CCC1=C(C=CC=C1)[N+]([O-])=O)C(=O)OCC,6,0,7,11
3002 [O-][N+](=O)C1=CC=C(CCCC(=O)C2=CC=CC=C2)C=C1,3,0,4,6
3003 COC(=O)C(CCC1=C(C=CC=C1)[N+]([O-])=O)C(=O)OC,6,0,7,8
3004 CCCC[C](CCC1=CC=C(C=C1)[N+]([O-])=O)(C(C)=O)C(=O)OCC,5,0,6,11
3005 CCCC[C](CCC1=C(C=CC=C1)[N+]([O-])=O)(C(C)=O)C(=O)OCC,5,0,6,11
3006 [O-][N+](=O)C1=CC=C(C=C1)[CH](Cl)CC2=CC=C(Cl)C=C2,2,0,6,4
3007 CS(=O)(=O)C1=CC=C(C=CC(O)=O)C=C1,3,1,5,3
3008 COC(=O)[CH](CCC1=CC=C(C=C1)[N+]([O-])=O)C(C)=O,5,0,7,7
3009 NC(=O)C(CCC1=CC=C(C=C1)[N+]([O-])=O)(CCC2=CC=C(C=C2)[N+]([O-])=O)C#N,6,1,9,9
3010 CCCCCCC[C](CCCCC)(CCCCCC)CC#N,1,0,1,16
3011 COC(=O)C(CCC1=CC=C(C=C1)[N+]([O-])=O)(CCC2=CC=C(C=C2)[N+]([O-])=O)C#N,7,0,9,10
3012 CCOC(=O)C(CC)(CCC1=CC=C(C=C1)[N+]([O-])=O)C(=O)OCC,6,0,7,11
3013 CCOC(=O)C(CCC1=CC=C(C=C1)[N+]([O-])=O)(CCC2=CC=C(C=C2)[N+]([O-])=O)C#N,7,0,9,11
3014 NC(=O)NN=C(CCCC1=CC=C(C=C1)[N+]([O-])=O)C2=CC=CC=C2,5,2,7,8
3015 CCOC(=O)C(CCC1=CC=C(C=C1)[N+]([O-])=O)(CCC2=CC=C(C=C2)[N+]([O-])=O)C(C)=O,7,0,9,12
3016 COC(=O)C(CCC1=CC=C(C=C1)[N+]([O-])=O)(CCC2=CC=C(C=C2)[N+]([O-])=O)C(=O)OC,8,0,10,12
3017 OC(=O)CCCC1=CC2=C(C=CC=C2)C=C1,1,1,2,4
3018 CC(=O)OC1=C(C(=CC=C1)C)[N+]([O-])=O,4,0,5,3
3019 OC(=O)C(=CC1=C(C=CC=C1)[N+]([O-])=O)C2=CC=CC=C2,3,1,5,4
3020 OC(=O)CC1=CC=CC=C1,1,1,2,2
3021 COC1=C(C(=CC=C1)C)[N+]([O-])=O,3,0,4,2
3022 NC(=O)C1=CC2=C3C=CC=CC3=CC=C2C=C1,1,1,2,1
3023 CCCCCCC1=CC=CC=N1,1,0,1,5
3024 COC1=CC(=C(C=C1O)[N+]([O-])=O)C=O,5,1,6,3
3026 OC(=O)CC1=C(Cl)C=CC(=C1)Cl,1,1,4,2
3027 OC(=O)CCCC1=C2C=CC=CC2=CC=C1,1,1,2,4
3028 O=C1C(C2=NC3=C(C=CC=C3)C=C2)C(=O)C4=C1C=CC=C4,3,0,3,1
3029 O=CC1=C2C=CC=C3CCC(=C23)C=C1,1,0,1,1
3030 NC1=C(C=CC=N1)C(O)=O,3,2,4,1
3031 CC(C)OC1=CC=C(NC2=CC=CC=C2)C=C1,2,1,2,4
3034 CC(C)[CH]1NC(=O)[CH](NC(=O)C2=C3N=C4C(=C(C)C(=O)C(=C4C(=O)N[CH]5[CH](C)OC(=O)[CH](C(C)C)N(C)C(=O)CN…
3036 COC1=CC=C(C[CH](N)C(=O)N[CH]2[CH](O)[CH](O[CH]2CO)N3C=NC4=C(N=CN=C34)N(C)C)C=C1,12,4,17,9
3039 N1N=NC2=CC=CC=C12,3,1,3,0
3042 CCC1=C(C(=NC(=N1)N)N)C2=CC=C(Cl)C=C2,4,2,5,2
3043 CCC1=C(C(=NC(=N1)N)N)C2=CC(=C(Cl)C=C2)Cl,4,2,6,2
3045 CC(=O)OCCN1C2=C(C=C(C)C(=C2)C)N=C3C(=O)NC(=O)N=C13,8,1,8,4
3048 CN1C=C(NC(=O)C2=CC(=CN2C)NC(=O)CNC(N)=N)C=C1C(=O)NCCC(N)=N,9,8,13,13
3050 OC[CH](NC(=O)C(Cl)Cl)[CH](O)C1=CC=C(C=C1)[N+]([O-])=O,6,3,11,7
3051 CCC(C1=CC=C(O)C=C1)=C(CC)C2=CC=C(O)C=C2,2,2,2,4
3052 COC1=CC(=O)C(=CC1=O)C,3,0,3,1
3054 NC1=NC(=C2N=C(CNC3=CC=C(C=C3)C(=O)N[CH](CCC(O)=O)C(O)=O)C=NC2=N1)O,11,6,14,10
3055 CC1(C)NC(=N)NC(=N)N1C2=CC=C(Cl)C=C2,2,4,6,1
3056 CC1(C)NC(=N)NC(=N)N1C2=CC=C(C=C2)C(O)=O,3,5,7,2
3057 N=C1N[CH](N=C(N1)NC2=CC=CC=C2)C3=CC=CC=C3,3,4,6,3
3058 CC1(C)NC(=N)NC(=N)N1C2=CC(=C(Cl)C=C2)Cl,2,4,7,1
3059 CC[CH]1NC(=N)NC(=N)N1C2=CC(=C(Cl)C=C2)Cl,2,4,8,2
3060 CC1(C)NC(=N)NC(=N)N1C2=C(Cl)C=CC=C2,2,4,6,1
3061 CC1(C)NC(=N)NC(=N)N1C2=CC(=CC=C2)Cl,2,4,6,1
3062 CCCCCC[CH]1NC(=N)NC(=N)N1C2=CC=C(Cl)C=C2,2,4,7,6
3063 CC1(C)NC(=N)NC(=N)N1C2=CC(=CC=C2)Br,2,4,6,1
3064 CCCCCC[CH]1NC(=N)NC(=N)N1C2=CC(=CC=C2)Cl,2,4,7,6
3065 C[S](=O)CC[CH](N)C(O)=O,3,2,6,4
3067 CC(C)(CO)[CH](O)C(=O)NCCS(O)(=O)=O,6,4,9,7
3068 NC1=CC(=CC=C1O)[As]=O,3,2,4,1
3069 OC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl,2,1,5,9
3070 CN(C)C1=CC2=C(C=C1)N=C3C=CC(=CC3=[S+]2)N(C)C,3,0,4,2
3071 CN(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(C)C)=C3C=CC(C=C3)=[N+](C)C,2,0,3,4
3072 CC[N+](C)(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(C)C)=C3C=CC(C=C3)=[N+](C)C,1,0,3,5
3074 CCN(CC)C1=CC=C2C=C3C=CC(C=C3OC2=C1)=[N+](CC)CC.Cl[Fe](Cl)(Cl)Cl,2,0,8,5
3075 CN(C)N=NC1=CC=CC=C1,3,0,3,2
3077 CN[CH]1CCC2=CC(=C(OC)C(=C2C3=CC=C(OC)C(=O)C=C13)OC)OC,6,1,7,5
3078 NC1=CC(=CC=C1O)[As]=[As]C2=CC=C(O)C(=C2)N,4,4,6,2
3084 CC(=O)NC1=CC(=CC=C1)C,2,1,2,2
3085 CC(=O)NC1=CC2=C(C=CC=C2)C=C1,2,1,2,2
3086 CC(=O)NC1=C2C=CC=CC2=CC=C1,2,1,2,2
3087 CC1=CC(=C(NC(=O)C2=CC=CC=C2)C=C1N)C,3,2,3,3
3088 …CC=CC=C1)OCC2OC(OC(=O)NC3=CC=CC=C3)C(OC(=O)NC4=CC=CC=C4)C(OC(=O)NC5=CC=CC=C5)C2OC(=O)NC6=CC=CC=C6.…
3089 O=C1NC(=O)C2=C1C=CC=C2,2,1,3,0
3090 COC(=O)C1=C(N)C=CC=C1,3,1,3,2
3093 CC(C)CCN1C(=O)N(C)C2=C(N(C)C=N2)C1=O,6,0,6,3
3094 COC(=O)CC#N,3,0,3,2
3095 NC(=O)C1=CC=CC=C1,1,1,2,1
3096 NC(=O)C1=C(O)C=CC=C1,2,2,3,1
3097 CCOC1=CC=C(N)C=C1,2,1,2,2
3099 CCN(CC)CCOC(=O)C=C,3,0,3,7
3101 OC(=O)C1=C(C(O)=O)C(=CC=C1)[N+]([O-])=O,4,2,7,3
3102 CC(C)C(=NNC(N)=O)C(C)C,3,2,4,4
3103 COC1=C(N)C=CC=C1,2,1,2,1
3105 OC1=CC=C(C=C1)N=O,3,1,3,1
3106 CCCCCCCCCCOC(=O)C1=CC=CN=C1,3,0,3,11
3107 CC(=O)OCCN(CCOC(C)=O)C(C)=O,6,0,6,9
3109 O=C(NC1=CC=CC=C1)C2=CC=CO2,3,1,3,3
3110 O=C(N1CCOCC1)C2=CC=CC=C2,3,0,3,2
3111 OC(=O)CCCC1=CNC2=C1C=CC=C2,2,2,3,4
3112 O=C(NC1=CC=CC=C1)C2=CC=CC=C2,2,1,2,3
3114 CC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2,2,0,2,3
3115 CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2,2,1,2,3
3116 COC1=C(NC(=O)C2=CC=CC=C2)C=CC=C1,3,1,3,4
3117 ONC(=O)C1=CC=CC=C1,3,2,3,2
3118 C[CH](O)C(=O)N[CH](C)C1=CC=CC=C1,3,2,5,4
3121 NNC(=O)C(CC(C(=O)NN)C(=O)NN)C(=O)NN,12,8,12,10
3122 OC(=O)CC1=CC(=O)NN(C1=O)C2=CC=CC=C2,5,2,6,3
3123 CC1=CC(=C(C=C1)[N+]([O-])=O)O,3,1,4,1
3124 OC(=O)CCN[CH](CC1=CC=C(O)C=C1)C(O)=O,4,4,7,7
3125 CC(=O)NC1=C2CCCC2=NC(=C1)OC(C)=O,5,1,5,4
3132 CC(=O)OCCN(CCOC(C)=O)CCOC(C)=O,7,0,7,12
3133 C[CH](O)C(=O)N(CCO)C1=CC=CC=C1,4,2,5,5
3134 CCC(N)=CC(=O)C1=CC=CC=C1,2,1,2,3
3136 COC1=CC(=C(OC)C=C1)NCC2=CC=CC=C2,3,1,3,5
3137 OC[CH](O)[CH](O)[CH](O)[CH](O)C1=NC2=CC=CC=C2N1,7,6,11,5
3138 CC1(C)[CH]2CC[C]1(C)C(=O)C2=NO,3,1,4,0
3139 CC(=O)NC1=C(C=CC=C1)C2=CC=CC=C2,2,1,2,3
3140 OC(=O)CCCCCNC(=O)C1=CC=CC=C1,3,2,4,8
3141 CCOC(=O)C1=CC=C(NC(C)=O)C=C1,4,1,4,5
3142 CC1=CC=CC2=C1NC(=O)C2=O,3,1,3,0
3143 CC(C)C[CH](NC=O)C(O)=O,3,2,5,5
3147 CC(C)OC(=O)NCC1=CC=CC=C1,3,1,3,5
3148 CCOC(=O)NCC1=CC=CC=C1,3,1,3,5
3149 COC1=CC(=CC=C1N)C2=CC=C(N)C(=C2)OC,4,2,4,3
3150 NC1=CC=C(CCCO)C=C1.NC2=C(CCCO)C=CC=C2,4,4,4,6
3151 CC[CH](C)N(C(=O)C=CC)C1=CC=C(C=C1)N([CH](C)CC)C(=O)C=CC,4,0,6,10
3154 CC1(C)[CH]2CC[C]1(C)C(C2)=NO,2,1,3,0
3155 C(COC1=CC=CC=C1)NC2=CC=CC=C2,2,1,2,5
3158 OC1=CC=C(C=C1)N=NC2=CC=CC=C2,3,1,3,2
3159 COC1=CC=C(C=C1)C(=O)C[CH]([CH](C#N)C2=CC=CC=C2)C3=CC=CC=C3,3,0,5,7
3161 CCCCCC=CCC=CCCCCCCCC(=O)NC1=CC=CC=C1,2,1,2,16
3162 CCCCCCCCCCCC(=O)NC1=CC=CC=C1,2,1,2,12
3164 OC1=C2C=CC=CC2=NC=C1,2,1,2,0
3165 NC(=O)C(=O)NN=CC1=CC=C(O1)[N+]([O-])=O,7,2,9,5
3166 NC(=O)C1=CC=C(O1)[N+]([O-])=O,4,1,6,2
3168 CCC(=O)C1=CC=C(N)C=C1,2,1,2,2
3171 COC1=C(OC)C(=CC(=C1)C(=CC2=C(N)C=CC=C2)C(O)=O)Br,4,2,6,5
3173 CC(=O)C1=CC2=C3C=CC=CC3=CC=C2C=C1,1,0,1,1
3174 NC1=CC=C(C=C1)S(=O)(=O)NC[CH]2CCCCO2,5,2,7,4
3175 CC(=NNC(N)=O)C(O)=O,4,3,6,3
3176 CC1=CC2=C(C=C1)N=C(C[N+]3=C4C=CC=CC4=CC=C3)C=C2,1,0,2,2
3177 CC(=O)C=NNC1=CC=CC=C1,3,1,3,3
3178 NC(=N)SC1=CC(=C2C=CC=CC2=C1O)O,3,4,5,2
3179 OC(=O)[CH](CSSC[CH](NC(=O)CC1=CC=CC=C1)C(O)=O)NC(=O)CC2=CC=CC=C2,8,4,12,15
3180 O=S(=O)(NN=C1CCCCC1)C2=CC=CC=C2,4,1,5,3
3181 CCOC(=O)NN=C1CCCC2=C1C=CC=C2,4,1,4,4
3182 CC(=O)C1=CC(=C2C=CC=CN12)C(C)=O,3,0,3,2
3183 CC1=CC=C(C=C1)S(O)(=O)=O.NC(=N)SC2CC3CC2C4C=CCC34,3,3,7,3
3184 CC1=CC=C(C=C1)S(O)(=O)=O.NC(=N)SC(C2=CC=CC=C2)C3=CC=CC=C3,3,3,7,5
3185 OC1=C(Cl)S(=O)(=O)C2=CC=CC=C12,3,1,5,0
3186 NC(=N)SCC1=CC=CC=C1,1,2,3,3
3188 C[N+]1=CC2=CC=CC=C2O[Cu]13OC4=C(C=CC=C4)C=[N+]3C,2,0,5,0
3189 CC1(C)[CH]2CC[C]1(C)[CH](S)C2,1,1,3,0
3192 ClCS(=O)(=O)C1=CC=C(Cl)C=C1,2,0,5,2
3194 COS(=O)(=O)C1=CC=CC=C1,3,0,4,2
3195 CCCCOS(=O)(=O)C1=CC=CC=C1,3,0,4,5
3196 CCCOS(=O)(=O)C1=CC=CC=C1,3,0,4,4
3197 CCOS(=O)(=O)C1=CC=CC=C1,3,0,4,3
3198 Cl[Hg]C1=CC=CO1,1,0,3,1
3199 CCCCCCOS(=O)(=O)C1=CC=C(C)C=C1,3,0,4,7
3200 O=S(=O)(OCCOS(=O)(=O)C1=CC=CC=C1)C2=CC=CC=C2,6,0,8,7
3201 ClC1=CC=C(C=C1)C(=O)C2=C(Cl)C=CC=C2,1,0,3,2
3202 O=S1C2=C(OC3=C1C=CC=C3)C=CC=C2,2,0,3,0
3203 C[CH](O)C1=CC=C(Br)C=C1,1,1,3,1
3204 CCCCCCCCOP(=O)(OCCCCCCCC)C1=CC=CC=C1,3,0,4,17
3206 CC(=O)C1=CSC2=C1C=CC=C2,2,0,2,1
3210 CCCC[CH](CC)CO[P](O)OC[CH](CC)CCCC,3,1,6,14
3211 C[CH](CCO[P](O)OCC[CH](C)CC(C)(C)C)CC(C)(C)C,3,1,6,12
3213 CCCC[CH](CC)CO[P](OC[CH](CC)CCCC)OC[CH](CC)CCCC,3,0,7,21
3216 CC1=CC(=C(C=C1)C(C)(C)C)OP(S)(=S)OC2=C(C=CC(=C2)C)C(C)(C)C,3,1,5,6
3220 CCN(C(=O)C(C)C)C1=CC=CC=C1,2,0,2,4
3221 CC(=O)C1=CC=C(N)C=C1,2,1,2,1
3222 CC(C)(C)O[Si](N)(N)OC(C)(C)C,4,2,5,4
3223 NC1=CC=C(O)C2=C1C(=O)C3=C(C(=CC=C3O)N)C2=O,6,4,6,0
3224 CCOC(=O)NC1=CC=CC=C1,3,1,3,4
3225 NC(=O)C=CC(O)=O,2,2,4,2
3226 CC(=O)NC1=CC(=CC=C1O)[As](O)(O)=O,4,4,7,3
3229 CCN(CC)C1=CC2=[O+]C3=CC(=C4C=CC=CC4=C3N=C2C=C1)N.OS([O-])(=O)=O,6,2,9,3
3230 CC[CH](N)C(O)=O,2,2,4,2
3231 OC(=O)CCC1=CNC2=C1C=CC=C2,2,2,3,3
3234 COC1=CC=C2C=CC=CC2=C1C=O,2,0,2,2
3235 CN(C)CC1=CC(=C(O)C(=C1)CN(C)C)CN(C)C,4,1,4,6
3236 CN(C)CC1=CC(=CC=C1O)C(C)(C)CC(C)(C)C,2,1,2,5
3237 NC1=C(F)C=CC(=C1)F,3,1,3,0
3239 CC1=CC(=NC=C1)C2=NC=CC(=C2)C,2,0,2,1
3243 ClC1=CC=C(C=C1)C=CC2=CC=C3C=CC=CC3=N2,1,0,2,2
3244 CN(C)C1=CC=C(C=C1)C=NNC(N)=S,4,2,5,4
3245 NC1=NC(=NC(=N1)N)C2=CC=CC=C2,5,2,5,1
3247 C1=CC=C(C=C1)C=NN=CC2=CC=CC=C2,2,0,2,3
3248 CC1=CC(C)(C)NC(=S)N1,3,2,3,0
3249 NNC1=NC2=CC=CC=C2S1,4,2,4,1
3250 N=C(NC1=CC=CC=C1)NC2=CC=CC=C2,2,3,3,4
3251 NC1=CC(=C(C=C1)N=NC2=CC=CC=C2)N,4,2,4,2
3253 CC1=C(NC(=N)NC(N)=N)C=CC=C1,1,5,5,4
3254 ClC1=CC=C(C=C1)C2=CC3=CC=CC=C3N2,1,1,2,1
3256 CC1=CC(=NC(=N1)N)C,3,1,3,0
3257 CN1C=CC(=S)C2=C1C=CC=C2,2,0,2,0
3258 CC1=CC(C)(C)SC(=S)N1,3,1,3,0
3259 CCCCCCCCCCCCCCCC[N+]1(C)CCC[CH]1C2=CN=CC=C2,1,0,3,16
3260 CCCCCCCCCCCCCCCC[N+]1(C)CCCC1C2=CC=CN=C2.SC#N,3,1,4,16
3261 C[N+]1(CCC[CH]1C2=C[N+](=CC=C2)CC3=CC(=C(Cl)C=C3)Cl)CC4=CC(=C(Cl)C=C4)Cl,0,0,7,5
3262 C[N+]1(CCC[CH]1C2=CN=CC=C2)CC[N+]3(C)CCC[CH]3C4=CN=CC=C4,2,0,6,5
3263 C[N+]1(C)CCC[CH]1C2=CN=CC=C2,1,0,3,1
3264 CN1C(=CC=C1C2=CC=CN=C2)SSC3=CC=C(N3C)C4=CC=CN=C4,6,0,6,5
3265 NC(=S)NC1=C2C=CC=CC2=CC=C1,2,2,3,2
3266 NC(=N)SCCCSC1=NC2=CC=CC=C2N1,4,3,6,6
3267 COC1=CC=C(C=C1)N=NC2=CC=C(O)C=C2,4,1,4,3
3268 OC(=O)CCCCC(=O)NN=CC1=CC=C(O)C=C1,5,3,6,8
3270 C[CH]1CC[CH](C)N1C2=CC=C(C=C2)[CH](C3=CC=C(C=C3)N(C)C)C4=CC=C(C=C4)N5[CH](C)CC[CH]5C,3,0,8,6
3271 S=C1SC2=C(C=CC=C2)N1CNC3=CC=CC=C3,4,1,4,3
3274 CC(C)OC(=O)NC1=CC(=CC(=N1)C)C,4,1,4,4
3275 CC(C)OC(=O)NN(C)C1=CC=CC=C1,4,1,4,5
3276 COC1=CC(=CC=C1O)C=C(C)[N+]([O-])=O,4,1,5,3
3277 CC(C)OC(=O)N1CCCC1,3,0,3,3
3278 O=C(NN=CC1=CC2=C(OCO2)C=C1)C3=CC=CC=C3,5,1,5,4
3279 CCOC(=O)C1=CNC(=O)N(CC2=CC=CC=C2)C1=N,5,2,6,5
3280 CC(C)OC(=O)N(C)C1=CC=CC=C1,3,0,3,4
3281 C[CH](OC(=O)NC1=CC=CC=C1)C#N,4,1,5,4
3283 CC(C)OC(=O)NCC1=CC=CO1,4,1,4,5
3286 CCCCCCCCC=CCCCCCCCC(=O)OCCN1C(=O)C2=C(C=CC=C2)C1=O,5,0,5,19
3287 CCOC1=C(C=CC=C1)C=NNC2=NC3=CC=CC=C3O2,5,1,5,5
3289 NNC(=O)C1=C(N)N=CC=C1,5,3,5,2
3290 CC(=O)NC1=CC(=CC=N1)C,3,1,3,2
3291 CC(=O)NC1=NC(=CC=C1)C,3,1,3,2
3292 CC(=C)C(CCC1=NC(=NC(=N1)N)N)(CCC2=NC(=NC(=N2)N)N)C(C)=O,11,4,11,8
3293 CC(=O)NC1=NC(=NC(=N1)NC(C)=O)C2=CC=CC=C2,7,2,7,5
3294 CC(C)OC(=O)NCCCN1CCOCC1,5,1,5,7
3296 OC1=C(CN(CCC#N)CCC#N)C=C(C=C1)C2=CC=CC=C2,4,1,4,7
3297 [O-][N+](=O)C1=CC=C(C=C1)C(=O)C=CC2=CC=CC=C2,3,0,4,4
3298 CN(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)[N+]([O-])=O,4,0,5,6
3300 NC1=NC(=NC(=N1)N)C2=CC=CO2,6,2,6,1
3303 OC(=O)C(CC1=NC2=C(C=CC=C2)C=C1)=CC3=NC4=C(C=CC=C4)C=C3,3,1,4,4
3304 O=C(CC1=NC2=C(C=CC=C2)C=C1)C3=CC=CC=C3,2,0,2,3
3305 CCOC(=O)C1=C(O)C2=CC(=CC(=C2N=C1)[N+]([O-])=O)OC,7,1,8,5
3306 COC1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O,5,0,7,3
3308 CCCCCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1,2,1,2,19
3309 O=C1OC(=NC1=CC2=CC=CC=C2)C3=CC=CC=C3,3,0,3,2
3310 OC(=O)[CH](NC1=CC=CC=C1)C2=CC=CC=C2,2,2,4,4
3311 N=C1CC(=O)N(N1)C2=CC=CC=C2,3,2,4,1
3312 NNC(=O)C[N+]1=C(N)C(=CC=C1N)N=NC2=CC=CC=C2,7,4,8,5
3314 COC1=CC(=C(NC=CC2=[N+](C)C3=C(C=CC=C3)C2(C)C)C=C1)OC,3,1,4,5
3315 C[CH](OC(=O)C1=CC=CC=C1)C(=O)NCCOC(=O)C2=CC=CC=C2,6,1,7,10
3318 COC1=CC=C(C=C1)C=CC2=CC=C3C=CC=CC3=N2,2,0,2,3
3320 CC(C)OC(=O)NC1=CC=C(O)C=C1,4,2,4,4
3321 CC(=O)OC1CCC2(C)C3(C1)C=CC4(C5CCC(C(C)=O)C5(C)CC6OC246)C7C3C(=O)OC7=O,7,0,7,3
3322 CC(=O)O[CH]1CC[C]2(C)C3=CC[C]4(C)[CH](CC[CH]4[C]35C=C[C]2(C1)[CH]6[CH]5C(=O)OC6=O)C(C)=O,6,0,11,3
3323 NC1=CC(=C(C=C1)C(O)=O)O.C2CCN(C2)CCN3C4=C(SC5=C3C=CC=C5)C=CC=C4,6,3,7,4
3324 CC(=O)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3[CH](O)C[C]12C,3,1,8,1
3325 C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[CH]2O,2,1,7,0
3326 COC(=O)C=C1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3C(=O)C[C]12C,4,0,7,2
3327 CC(=O)OCC=C1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3[CH](O)C[C]12C,4,1,8,3
3328 C[C]12CC[CH]3[CH](CCC4=C3C=CC(=C4)O)[CH]1CC[CH]2OC(=O)CCC5CCCC5,3,1,7,5
3329 C[CH]([CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C)C(O)=O,2,1,8,2
3330 C[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)C3=CC[C]12C,2,1,4,0
3331 OC(=O)CC(=C)C(O)=O,2,2,4,3
3332 CC(C)N(C(C)C)C(=O)CCl,2,0,3,4
3333 C[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3[CH](O)C[C]12C,3,2,7,0
3334 CNC(=O)[CH](C)[CH]1N([CH]2CC[CH](O)[CH](C)O2)C(=O)C(=C(O)C=CC(C)=C[CH](C)[CH]3O[C]4(C)O[CH](C=C[C]4…
3335 C[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[C]35O[CH]5C[C]12C,3,1,6,0
3337 CCCCC[CH](O)[CH]1[CH](O)C[CH](O)C[CH](O)C[CH](O)C[CH](O)C[CH](O)C[CH](O)C(=CC=CC=CC=CC=C[CH](O)[CH]…
3338 CC(=O)NC1=C(C)C=CC=C1,2,1,2,2
3341 CC(CCC(O)=O)(C1=CC=C(O)C=C1)C2=CC=C(O)C=C2,3,3,4,5
3342 CC1(CCC(O)=O)C2=C(OC3=C1C=CC4=C3C=CC=C4)C5=C(C=CC=C5)C=C2,2,1,3,3
3343 C1CN1C2=CC=CC=C2,1,0,1,1
3344 O=C(N1CC1)C2=CC=CC=C2,2,0,2,2
3345 [O-][N+](=O)C1=CC(=C(C=C1)N2CC2)[N+]([O-])=O,5,0,7,3
3350 O=C1C2=C(C=CC=C2)C(=O)C3=C1C4C5=C(C=CC=C5)C3C6=C4C=CC=C6,2,0,2,0
3352 CCCCCCCCCCCC(=O)O[CH](C)C(=O)NC(C)(C)CC(C)(C)C,4,1,5,17
3353 [O-][N+](=O)C1=CC=C(C=CC(=O)C2=CC=CC=C2)C=C1,3,0,4,4
3354 C[N+]12CCCC1C3=CC=C[N+](=C3)[Zn++]24OC(=O)C(=O)O4.O=C5[OH+][Zn++]6([OH+]C5=O)[OH+]C(=O)C(=O)[OH+]6,…
3355 CN1CCCC1C2=CC=CN=C2.OC(=O)C3=CC=CC=C3O.O=C4[OH+][Mn++]5(OC6=CC=CC=C46)OC7=C(C=CC=C7)C(=O)[OH+]5,8,2…
3356 CCCCCCCCCCCCCCCCCC(O)=O.NC(=N)NC1=CC=CC=C1,2,4,5,18
3357 CCC(C(O)=O)C1=CC=C(C=C1)[N+]([O-])=O.COC2=CC3=C(C=C2OC)C45CCN6CC7=CCOC8CC(=O)N3C4C8C7C6C5,9,1,11,6
3358 CCC(C(O)=O)C1=CC=C(C=C1)[N+]([O-])=O.COC2=CC3=C(C=C2OC)C45CCN6CC7=CCOC8CC(=O)N3C4C8C7CC56,9,1,11,6
3359 CCC(C)OC(=O)C1=C(C=CC=C1)C(O)=O.COC2=CC3=C(C=C2OC)C45CCN6CC7=CCOC8CC(=O)N3C4C8C7C6C5,9,1,10,7
3360 COC1=CC2=C(C=C1OC)C34CCN5CC6=CCOC7CC(=O)N2C3C7C6CC45.CC(C)CC(NC=O)C(O)=O,9,2,10,7
3361 NC(=N)NC(=N)NC1=CC=CC=C1,1,5,5,4
3362 NC1=CC=C(N)C2=C(O)C3=C(C=CC=C3)C(=C12)O,4,4,4,0
3365 C1=CC2=C(C=C1)N=CC=C2,1,0,1,0
3366 CC1=NC2=C(C=CC=C2)C=C1,1,0,1,0
3370 NC1=CC=C(NC2=CC=CC=C2)C=C1,2,2,2,2
3373 NC(=S)NC1=CC=C(Br)C=C1,2,2,4,2
3374 C[N+]12CCCC1C3=CC=C[N+](=C3)[Ni++]245([N+]6=CC(=CC=C6)C7CCC[N+]47C)[N+]8=CC(=CC=C8)C9CCC[N+]59C.SC#…
3376 N#CCC1=CC=CC=C1,1,0,1,1
3377 C1=CC2=CC3=CC=CC=C3N=C2C=C1,1,0,1,0
3378 CC1=CC=CC=N1,1,0,1,0
3379 N(C1=CC=C(NC2=CC3=C(C=CC=C3)C=C2)C=C1)C4=CC5=CC=CC=C5C=C4,2,2,2,4
3380 NC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,7,1,7,2
3381 CC1=C2C=CC=CC2=NC=C1,1,0,1,0
3384 O=C1SSC(=NC2=CC=CC=C2)N1C3=CC=CC=C3,5,0,5,2
3387 O=C1SSC(=NCCC2=CC=CC=C2)N1CCC3=CC=CC=C3,5,0,5,6
3388 BrC1=CC=C(C=C1)N=C2SSC(=O)N2C3=CC=C(Br)C=C3,5,0,7,2
3389 ClC1=CC=C(C=C1)N=C2SSC(=O)N2C3=CC=C(Cl)C=C3,5,0,7,2
3392 CC(CCCN(CCCl)CCCl)NC1=C2C=CC(=CC2=NC=C1)Cl.OC(=O)C3=C(O)C(=C4C=CC=CC4=C3)CC5=C6C=CC=CC6=CC(=C5O)C(O…
3393 COC1=CC2=C(N[CH](C)CCCN(CCCl)CCCl)C3=CC=C(Cl)C=C3N=C2C=C1,4,1,8,11
3396 NS(=O)(=O)C1=CC(=NC(=N1)O)O,6,3,8,1
3397 CS(=O)(=O)C1=CC(=NC(=N1)O)O,6,2,7,1
3398 CCS(=O)(=O)C1=CC(=NC(=N1)O)O,6,2,7,2
3399 OC1=NC(=NC(=C1)S(=O)(=O)CC2=CC=CC=C2)O,6,2,7,3
3403 CC(C)CN(CCC1=CC=C(C=C1)[N+]([O-])=O)CC(C)C,3,0,4,8
3404 C[CH](OC(C)=O)C1=CC(=CC=C1)C#N,3,0,4,3
3405 OC(=O)C1=C(OC(=C1C(O)=O)C2=CC=CC=C2)C3=CC=CC=C3,3,2,5,4
3406 CC(=O)C1=C(C=C)C=CC=C1,1,0,1,2
3407 [O-][N+](=O)CC1=CC=CC=C1,2,0,3,2
3408 CC(C)CNCCC1=CC=C(C=C1)[N+]([O-])=O,3,1,4,6
3409 CN(C)CCC1=C(C=CC=C1)[N+]([O-])=O,3,0,4,4
3410 CN(C)C1=CC(=C(C=C1)N=NC2=CC=C(C=C2)[N+]([O-])=O)C=C,5,0,6,5
3411 CN(C)C1=C(C=C)C=C(C=C1)N=NC2=CC=C(C=C2)[N+]([O-])=O,5,0,6,5
3412 C[CH](O)C1=CC=C(C=C1)N(C)C,2,1,3,2
3413 CC(=O)O[CH](CCCC1=C(C=CC=C1)[N+]([O-])=O)C#N,5,0,7,7
3414 C=CC1=CC(=CC=C1)C#N,1,0,1,1
3415 CCCC[C](CC)(CCC#N)C=O,2,0,2,7
3416 CC[C](C)(CC(O)=O)CC(=O)OC,3,1,4,6
3417 CCOC(=O)C[C](C)(O)C1=CC=C(C=C)C=C1,3,1,3,6
3418 CCCCC(CC)(CC(O)=O)CC(O)=O,2,2,4,8
3419 [O-][N+](=O)C1=CC=C(CCNC2CCCCC2)C=C1,3,1,4,5
3420 CCCCN(CCCC)CCC1=CC=C(C=C1)[N+]([O-])=O,3,0,4,10
3421 CN(C1=CC=CC(=C1)C(C)=O)S(=O)(=O)C2=CC=C(C)C=C2,4,0,5,4
3422 CN(C)C1=CC=C(C=C1)C=C[N+]([O-])=O,3,0,4,3
3423 C[CH](O)C1=CC=CC(=C1)N(C)C,2,1,3,2
3424 CCCCCCCC=CC1=CC=C(C=C1)N(C)C,1,0,1,8
3425 O=C(NNC(=O)OCC1=CC=CC=C1)OCC2=CC=CC=C2,6,2,6,9
3426 CCN(CC)CCC1=C(C=CC=C1)[N+]([O-])=O,3,0,4,6
3427 CC[C](C)(O)C1=CC=C(C=C)C=C1,1,1,1,3
3429 CN(C)CCC1=CC=C(C=C1)[N+]([O-])=O,3,0,4,4
3430 CCC1=C(C=CC=C1)N(C)C,1,0,1,2
3431 O=CC1=CC=C(OC(=O)C2=CC=CC=C2)C=C1,3,0,3,4
3432 O=C1C2=C(C=CC=C2)C(=O)C3=C(OC(=C13)C4=CC=CC=C4)C5=CC=CC=C5,3,0,3,2
3434 [O-][N+](=O)C1=C(CCNCC2=CC=CC=C2)C=CC=C1,3,1,4,6
3435 CCCNCCC1=C(C=CC=C1)[N+]([O-])=O,3,1,4,6
3436 CCNCCC1=C(C=CC=C1)[N+]([O-])=O,3,1,4,5
3437 CC1=C2C(=O)C3=C(C=CC=C3)C(=O)C2=C(C)O1,3,0,3,0
3438 CN(C)C1=CC=C(C=CN=NC2=CC=C(Br)C=C2)C=C1,3,0,4,4
3439 CN(C)C1=CC=C(C=C)C=C1,1,0,1,2
3440 CN(C)C1=CC=CC(=C1)C=C,1,0,1,2
3441 CC1=CC=CC2=C1C(=O)C3=C(OC(=C3C2=O)C4=CC=CC=C4)C5=CC=CC=C5,3,0,3,2
3443 CC(C)NCCC1=C(C=CC=C1)[N+]([O-])=O,3,1,4,5
3444 CCCNCCC1=CC=C(C=C1)[N+]([O-])=O,3,1,4,6
3445 CCCCNCCC1=C(C=CC=C1)[N+]([O-])=O,3,1,4,7
3446 CCCCNCCC1=CC=C(C=C1)[N+]([O-])=O,3,1,4,7
3447 [O-][N+](=O)C1=CC=C(CCN2CCCCC2)C=C1,3,0,4,4
3448 CC1=C2C(=O)C3=C(C=CC=C3)C(=NNC4=C(C=C(C=C4)[N+]([O-])=O)[N+]([O-])=O)C2=C(C)O1,8,1,10,4
3449 CCC1=C(C=CC(=C1)N(C)C)N=NC2=CC=C(C=C2)[N+]([O-])=O,5,0,6,5
3450 CN(C)C1=C(C=C)C=CC=C1,1,0,1,2
3451 OC(=O)C=CC1=CC=C(OC(=O)C2=CC=CC=C2)C=C1,3,1,4,5
3452 CC1=C(C)C=C(C=C1)C(=O)C2=C(OC(=C2C(O)=O)C3=CC=CC=C3)C4=CC=CC=C4,3,1,4,5
3453 CCOC(=O)[CH](CCC1=C(C=CC=C1)[N+]([O-])=O)C(C)=O,5,0,7,8
3455 CC(=O)C1=CC=C(CCN2CCCC2)C=C1,2,0,2,4
3456 CC(C)CNCCC1=C(C=CC=C1)[N+]([O-])=O,3,1,4,6
3457 CC(C)NCCC1=CC=C(C=C1)[N+]([O-])=O,3,1,4,5
3458 [O-][N+](=O)C1=C(CCN2CCCCC2)C=CC=C1,3,0,4,4
3459 CCCN(CCC)CCC1=CC=C(C=C1)[N+]([O-])=O,3,0,4,8
3460 CC(=O)C1=CC(=CC=C1)NS(=O)(=O)C2=CC=C(C)C=C2,4,1,5,4
3461 [O-][N+](=O)C1=CC=C(CCBr)C=C1,2,0,4,3
3462 CN(C)C1=C(CCO)C=CC=C1,2,1,2,3
3463 CNC1=C(C=C)C=CC=C1,1,1,1,2
3464 CN(C)C1=CC=C(C=C1)[CH]2C[CH](N(N=C2)C3=CC=CC=C3)C4=CC=C(C=C4)N(C)C,4,0,6,5
3465 COC(=O)C(CCC1=CC=C(C=C1)[N+]([O-])=O)C(=O)OC,6,0,7,8
3466 N1C2=CC=CC=C2C3=CC=CC=C13,1,1,1,0
3467 CC1=CC(=C(C)C=C1N)CC2=C(C)C=C(N)C(=C2)C,2,2,2,2
3468 NC1=CC=C(C=C1)C2=CC=C(N)C=C2,2,2,2,1
3470 CNC1=CC=CC=C1,1,1,1,1
3471 COC(=O)C1=CC=C(C=C1)C(=O)OC,4,0,4,4
3472 OC1=CC=CC(=C1)C=O,2,1,2,1
3477 CN(C)C1=CC=C(C=C1)C(C#N)(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C,3,0,3,5
3478 N(NC1=CC=CC=C1)C2=CC=CC=C2,2,2,2,3
3481 C=CCN(CC=C)C#N,2,0,2,4
3482 N#CSC1=CC=C(NC2=CC=C(SC#N)C=C2)C=C1,5,1,5,4
3484 CC(C)C=NC=C(C)C,1,0,1,2
3492 NC1=CC=C(C=C1Cl)C2=CC(=C(N)C=C2)Cl,2,2,4,1
3493 BrN1C(=O)C2=C(C=CC=C2)C1=O,3,0,4,0
3494 [O-][N+](=O)C1=CC=C(Br)C=C1,2,0,4,1
3495 NCC1=CC=C(C=C1)S(N)(=O)=O,3,2,5,2
3497 NC1=C(Br)C=C(Br)C2=C1C(=O)C3=C(C=CC=C3)C2=O,3,1,5,0
3498 NC1=CC=CC2=C1C(=O)C3=C(C=C(Cl)C=C3)C2=O,3,1,4,0
3499 OC1=C2N=CC=CC2=C(Cl)C=C1I,2,1,4,0
3503 CC1(C)[CH]2CC[C]1(C)[CH](C2)OC(=O)CSC#N,4,0,6,4
3504 CCCCNS(=O)(=O)C1=CC=CC=C1,3,1,4,5
3505 CCCCN(CCCC)S(=O)(=O)C1=CC=CC=C1,3,0,4,8
3506 [O-][N+](=O)C1=CC(=CC=C1)I,2,0,4,1
3507 CN(C)C1=CC=C(C=C1)S(O)(=O)=O,3,1,5,2
3508 CCS(=O)(=O)C1=CC(=C(OC)C=C1)N,4,1,5,3
3509 NS(=O)(=O)C1=CC=C(C=C1)[As](O)(O)=O,3,3,8,2
3511 CC(=O)CC(=O)NC1=CC=C(Cl)C=C1,3,1,4,4
3512 O[As](O)(=O)C1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)C3=CC=CC=C3,4,3,8,5
3514 CCNS(=O)(=O)C1=CC=CC=C1,3,1,4,3
3516 CC(C)NS(=O)(=O)C1=CC=CC=C1,3,1,4,3
3517 CC(=O)NC1=CC=C(C=C1)C=NNC(N)=S,5,3,6,5
3518 CCN(CC)S(=O)(=O)C1=CC=CC=C1,3,0,4,4
3519 CC1(C)[CH]2CC[C]1(C)[CH](C2)OC(=O)CSC#N,4,0,6,4
3521 O=S1C2=C(NC3=C1C=CC=C3)C=CC=C2,2,1,3,0
3522 NC(=S)NN=CC1=CC=C(O)C=C1,4,3,5,3
3523 CC1=CC(C)(C)NC(=S)N1CCO,4,2,4,2
3524 CC(=O)OCCN(CCOC(C)=O)C(C)=O,6,0,6,9
3525 NNC(=O)C1=CC(=CC=C1)[N+]([O-])=O,5,2,6,3
3526 CCCCN1C(=O)C2=C(C=CC=C2)C1=O,3,0,3,3
3527 [O-][N+](=O)C1=CC(=C(C=CC2=CC=CC=C2)C=C1)[N+]([O-])=O,4,0,6,4
3528 CN(C)C1=CC=C(C=C1)C2(OC(=O)C3=C2C=CC=C3)C4=CC=C(C=C4)N(C)C,4,0,4,4
3529 CN(C)C1=CC=C(C=C1)C2(OC(=O)C3=C2C=CC(=C3)N(C)C)C4=CC=C(C=C4)N(C)C,5,0,5,5
3530 CN(C)C1=CC=C(C=C1)C(O)C2=CC=C(C=C2)N(C)C,3,1,3,4
3531 OC(=O)C1=C2C=CC=CC2=NC(=C1)O,3,2,4,1
3532 [O-][N+](=O)C1=CC=C(C=C1)[CH](C#N)[CH](CC(=O)C2=CC=CC=C2)C3=CC=CC=C3,4,0,7,7
3533 [O-][N+](=O)C1=CC=C(C=C1)[CH](C#N)[CH](CC(=O)C2=CC=CC=C2)C3=CC=CC=C3,4,0,7,7
3535 CCOC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2,3,0,3,5
3536 CCOC(=O)C(CC)=NO,4,1,4,4
3537 CC1(C)[CH]2CC[C]1(C)C(=O)[CH]2N.OS(O)(=O)=O,4,3,9,0
3538 CN(CCCC[CH]1CCCN(C1)C(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3,4,0,5,9
3539 NC1=C(CCO)C=CC=C1,2,2,2,2
3540 CC1=C2C=CC=CC2=CC=C1,0,0,0,0
3541 CC1=CC2=C(C=CC=C2)C=C1,0,0,0,0
3543 CCCCCC(O)(CCCCC)CCCCCCCCC1=C(O)C(=O)C2=C(C=CC=C2)C1=O,4,2,4,17
3547 CCN(CC)C[CH](O)C1=C2C=CC=CC2=C3CCCCC3=C1,2,1,3,5
3548 CCCCN(CCCC)C[CH](O)C1=CC2=C3C=CC=CC3=CC=C2C=C1,2,1,3,9
3549 COC1=CC(=C2N=CC=CC2=C1)NC(=O)CCN3CCOCC3,6,1,6,6
3550 CCC[CH](C)NCCCCCNC1=C2N=CC=CC2=CC(=C1)OC,4,2,5,11
3551 CCC(CC)NCCCCCNC1=C2N=CC=CC2=CC(=C1)OC.OP(O)(O)=O,5,5,9,11
3552 COC1=CC(=C2N=CC=CC2=C1)NCCCCCNC3CCCCC3,4,2,4,9
3553 COC1=CC(=C2N=CC=CC2=C1)NC(=N)NC(N)=N,3,5,7,5
3554 NC1=NC2=C(N(C=O)[CH](CNC3=CC=C(C=C3)C(=O)N[CH](CCC(O)=O)C(O)=O)CN2)C(=N1)O,12,7,16,11
3555 CCN(CC)C1=CC=C(N[CH]([CH](O)C2=CC=CC=C2)C3=CC=CC=C3)C=C1,3,2,5,8
3556 COC1=CC(=C2N=CC=CC2=C1)NCCCCCCN(CC=C)CC=C,4,1,4,13
3557 CCN(CC)C[CH](O)C1=CC2=C(C=CC=C2)C=C1,2,1,3,5
3558 CCN(CC)CCCNC1=CC(=C(NC2=CC=CC=C2)C3=CC=CN=C13)OC,5,2,5,10
3559 CN(C)C1=CC=C(C=C[CH](O)C2=CC=CC=C2)C=C1,2,1,3,4
3560 CCC(C)(C)NCCCCCNC1=C2N=CC=CC2=CC(=C1)OC,4,2,4,10
3561 COC1=CC(=C2N=CC(=C(C)C2=C1)C)NCCCCCNC(C)C,4,2,4,9
3562 CCOC(=O)NC1=CC=C(C=C1)C(=O)C=CC2=CC=C(C=C2)N(CC)CC,5,1,5,10
3564 CCN(CC)CCCCCNC1=C2N=CC=CC2=CC(=C1)OC(=O)C3=CC=CC=C3,5,1,5,12
3565 CCOC(=O)NC1=CC=C(C=C1)C(=O)[CH]([CH](N2CCOCC2)C3=CC=CC=C3)N4CCOCC4,8,1,10,10
3566 COC1=C2N=C3CCCCC3=C(NCCCN(CCC(C)C)CCC(C)C)C2=CC=C1.OP(O)(O)=O,5,4,9,12
3567 CCCCCN(CCCCC)CCCNC1=C2CCCCC2=NC3=C(OC)C=CC=C13.OP(O)(O)=O,5,4,9,14
3568 COC1=CC=C(CN(CCN(C)C)C2=CC=CC=N2)C=C1.OC(=O)C=CC(O)=O,6,2,8,9
3569 CCCCC(N)CCCNC1=C2N=CC=CC2=CC(=C1)OC.OC(=O)C(O)=O,6,4,8,10
3570 CCCNCCCCC(C)NC1=C2N=CC=CC2=CC(=C1)OC.OC(=O)C(O)=O,6,4,8,11
3571 COC1=CC(=C2N=CC=CC2=C1)NCCCCCCN3CCNCC3.OC(=O)C(O)=O,7,4,9,10
3572 CCN(CC)CCCCCCCNC1=C2C=CC=CC2=CC=N1.OC(=O)C(O)=O,5,3,7,12
3575 CCCCCCN(CCCCCC)CCCNC1=C2C=CC=CC2=CC=N1,3,1,3,15
3577 CC(C)NCC[CH](C)NC1=CC=C(Cl)C=C1,2,2,4,6
3578 CC(C)NCCCCCNC1=CC(=CC2=CC=CN=C12)Cl,3,2,4,8
3580 C[CH](CCCN1CCCC1)NC2=C3C=CC(=CC3=NC=C2)Cl,3,1,5,6
3581 CC(C)CCN(CCCNC1=C2CCCCC2=NC3=C1C=CC=C3)CCC(C)C.OP(O)(O)=O,4,4,8,11
3582 ClC1=CC2=C(C=C1)C(=CC=N2)NC3CCC(CC3)NC4CCCCC4,3,2,4,4
3583 NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(N)C=N2,5,2,6,2
3584 NS(=O)(=O)C1=CC=C(N[CH](C[CH](C2=CC=CC=C2)S(O)(=O)=O)S(O)(=O)=O)C=C1,7,4,15,8
3585 COC1=CC=C(NC2=C3C=CC(=CC3=NC=C2)Cl)C=C1CNCC(C)C,4,2,5,7
3586 CCCCN(CCCC)CCC[CH](O)C1=C2C=C(OC)C=CC2=NC3=C1C=CC(=C3)Cl,4,1,6,12
3587 CCN(CC)C(=CC(=O)C1=CC=C(Cl)C=C1)C(=O)C2=CC=C(Cl)C=C2,3,0,5,7
3588 CC(C)CNC[CH](O)C1=C2C=CC(=C(C)C2=NC(=C1)C3=CC=C(Cl)C=C3)Cl,3,2,6,6
3589 NC1=CC=C(C=C1)P(O)O,3,3,4,1
3590 CC(=O)SCC(=O)NC1=CC=C(Cl)C=C1,4,1,5,5
3591 ClC1=CC=C(C=CC=CC(=O)NC(=N)NC#N)C=C1,3,3,6,6
3592 CCN(CC)C1=CC=C(N[CH](C(=O)C2=CC=CC=C2)C3=CC=CC=C3)C=C1,3,1,4,8
3596 [O-][N+](=O)C=CC(F)(F)F,5,0,6,2
3597 CC(C)(O)C(F)(F)F,4,1,4,1
3599 CC[CH](CO)[N+]([O-])=O,3,1,5,3
3600 CC[CH](O)C(F)(F)C(F)(F)F,6,1,7,3
3605 CC(=O)C1=C(C=CC=C1)[N+]([O-])=O,3,0,4,2
3606 CC(C)(Cl)[N+]([O-])=O,2,0,4,1
3607 CCC[CH]([CH](O)CC)[N+]([O-])=O,3,1,6,5
3608 CC[CH](O)[CH](CC)[N+]([O-])=O,3,1,6,4
3611 N#CCSC1=C2C=CC=CC2=CC=C1,2,0,2,2
3614 CCOC(=O)[CH](C1=CC=CC=C1)S(O)(=O)=O,4,1,7,5
3615 CC(C)(C)[N+]([O-])=O,2,0,3,1
3617 CC1=C(Cl)C=CC(=C1)S(C)(=O)=O,2,0,4,1
3618 S(C#CC1=CC=CC=C1)C2=CC=CC=C2,1,0,1,1
3622 CC(C)(C)CC(C)(C)[N+]([O-])=O,2,0,3,3
3624 CC(C)C[N+]([O-])=O,2,0,3,2
3626 OS(=O)(=O)CCCCS(=O)(=O)C1=CC=CC=C1,4,1,7,6
3627 CCCCCCSC1=CC=C(C)C=C1,1,0,1,6
3628 CSCC(=O)C1=CC=CC=C1,2,0,2,3
3629 CCN(C1=CC=CC=C1)S(=O)(=O)[CH](C2=CC=CC=C2)C(=O)C3=CC=CC=C3,4,0,6,7
3630 CS(=O)(=O)C=CC1=CC=CC=C1,2,0,3,2
3631 OC(=O)C1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2,3,1,5,3
3632 Br[CH](CS(=O)(=O)C1=CC=CC=C1)C2=CC=CC=C2,2,0,5,4
3634 O=C1OC(=C2OC(=O)C3=C2C=CC=C3)C4=C1C=CC=C4,4,0,4,0
3635 C[C](O)(CC1=CC=CC=C1)C2=CC=CC=C2,1,1,1,3
3640 CN1CC2=C(C=CC=C2)C1=O,2,0,2,0
3641 CC(=O)N[CH](C1=CC=CC=C1)C2=C3C=CC=CC3=CC=C2O,3,2,4,4
3643 CCCC(=O)N[CH]1C[CH]2CC[C]1(C)C2(C)C,2,1,4,4
3644 CC(=O)N[CH]1C[CH]2CC[C]1(C)C2(C)C,2,1,4,2
3645 OC(=O)CNS(=O)(=O)C1=CC=CC=C1,4,2,6,4
3646 CCCCC(=O)N[CH]1C[CH]2CC[C]1(C)C2(C)C,2,1,4,5
3647 OC1=C(CN2CCCCC2)C3=CC=CC=C3C=C1,2,1,2,2
3648 O=C(C1=CC=CC=C1)C(CCC#N)(CCC#N)CCC#N,4,0,4,8
3649 CC(C)(C)OC(=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O,6,0,8,5
3650 [O-][N+](=O)C1=CC=C(C=C1)C(=O)OC2=C(CN3CCOCC3)C4=C(C=CC=C4)C=C2,6,0,7,6
3651 O=C(NCC[CH](CNC(=O)C1=CC=CC=C1)CC2=CC=CC=C2)C3=CC=CC=C3,4,2,5,11
3652 O=C1NCC2=C1C=CC=C2,2,1,2,0
3653 OC(=O)C=CC(=O)NNC(=O)C=CC(O)=O,6,4,8,7
3655 O=C1C[CH](C(=O)N2N1C(=O)[CH](CC2=O)C3=CC=CC=C3)C4=CC=CC=C4,6,0,8,2
3656 O=C1N2N(C(=O)C3=C1C=CC=C3)C(=O)C4=CC=CC=C4C2=O,6,0,6,0
3659 CC1=CC=C(O)C=C1,1,1,1,0
3660 CC(C)(C)C1=CC=C(O)C=C1,1,1,1,1
3661 CC(=O)C1=CC=C(O)C=C1,2,1,2,1
3662 C[CH](O)CC[CH](C)O,2,2,4,3
3670 CC1=CC=CO1,1,0,1,0
3679 CC(=O)CCC(O)=O,2,1,3,3
3680 OC(=O)C1=CC=C2C=CC=CC2=C1O,2,2,3,1
3682 OC(=O)C1=CC2=C(C=CC=C2)C=C1O,2,2,3,1
3683 OCCCC1=CC=NC=C1,2,1,2,3
3684 CNC1=CC=CC2=C1C(=O)C3=C(C=CC=C3)C2=O,3,1,3,1
3685 CC(C)[CH]1CC[CH](C)C[CH]1OC(C)=O,2,0,5,3
3688 CC(C)[CH]1CC[CH](C)C[CH]1OC(=O)C2=C(O)C=CC=C2,3,1,6,4
3690 O=C1N(C2=CC=CC=C2)C(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)C1=O,4,0,4,3
3691 OC1=C(C(=O)N(C2=CC=CC=C2)C1=O)C3=CC=CC=C3,4,1,4,2
3692 CCOC(=O)C(O)=C(C#N)C1=C(C)C=CC(=C1)C,4,1,4,4
3693 CCC1(CC)C(=O)N=C(NC2=CC=CC=C2)N(C1=O)C3=CC=CC=C3,5,1,5,5
3694 CCN1C(=O)C(=O)C(C1=O)(C2=CC=CC=C2)C3=CC=CC=C3,4,0,4,3
3695 CCC1(CC)C(=O)N(C(=O)C1=O)C2=CC=CC=C2,4,0,4,3
3699 CNC(=S)NC1=CC=CC=C1,3,2,3,3
3701 CC(C)OC(=O)NC1=C(Cl)C=CC=C1,3,1,4,4
3703 NC1=CC=C(C=C1S(O)(=O)=O)C2=CC(=C(N)C=C2)S(O)(=O)=O,6,4,10,3
3704 CN(C(C)=O)C1=C2C(=CC=C1)C=CC=C2S(O)(=O)=O,4,1,6,3
3705 OC(=O)[CH](Br)CCCCNC(=O)C1=CC=CC=C1,3,2,6,8
3707 NS(=O)(=O)C1=CC=C(C=C1)N=NN(CCO)CCO,7,3,9,7
3708 CC(=O)N(C1=CC=CC=C1)C2=NC3=CC=CC=C3S2,4,0,4,3
3709 [O-][N+](=O)C1=CC(=CS1)[N+]([O-])=O,5,0,7,2
3710 [O-][N+](=O)C1=CSC2=C1C=CC=C2,3,0,4,1
3711 CCOC(=O)C(=CNC1=CC(=CC=C1)Cl)C(=O)OCC,5,1,6,8
3713 COC1=CC(=C2N=CC=CC2=C1Br)[N+]([O-])=O,4,0,6,2
3714 OS(=O)(=O)C1=CC=C(NC(=O)C2=CC=CC=C2)C=C1,4,2,6,4
3715 CC1=CC=C(C=C1)S(=O)(=O)NC2=C3CCCC3=NC(=C2)O,5,2,6,3
3716 CC1=CC=C(C=C1)S(=O)(=O)OC2=CC(=C3CCCC3=N2)N,5,1,6,3
3717 S=C(CC1=CC2=C(C=CC=C2)C=C1)N3CCOCC3,3,0,3,3
3718 CCN(CC)C(=S)SCCO,4,1,4,6
3719 COC(=O)C1=CC(=C2C=CC(=CC2=N1)Cl)O,4,1,5,2
3720 CC1=CC=C(Cl)C2=NC(=C(C)C(=C12)O)C(O)=O,3,2,5,1
3721 CC1=CC(C)(C)NC(=S)N1C2=CC=C(C=C2)[N+]([O-])=O,5,1,6,2
3722 CC(=O)C1=C(O)C=CC(=C1)O,3,2,3,1
3723 CCN(CC)C(=S)SCCOCCSC(=S)N(CC)CC,7,0,7,14
3724 COC1=CC=C(C=C1)C=NNC2=NC3=CC=CC=C3S2,5,1,5,4
3725 CC(=O)NC1=CC=C(C=C1)C=NNC2=NC3=CC=CC=C3S2,6,2,6,5
3726 NC1=CC(=C(C=C1)C2=C(C=C(N)C=C2)S(O)(=O)=O)S(O)(=O)=O,6,4,10,3
3727 NC1=CC=C(C=C1)N=NC2=C(C=C3C=C(C=C(O)C3=C2O)S(O)(=O)=O)S(O)(=O)=O,9,5,13,4
3728 ClC1=CC=CC(=C1)NC(=O)OCCOC(=O)NC2=CC(=CC=C2)Cl,6,2,8,9
3729 OC(=O)C1=NN(C(=O)C1N=NC2=C(C=CC=C2)S(O)(=O)=O)C3=C(C=CC=C3)S(O)(=O)=O.C4CCC(CC4)NC5CCCCC5,11,4,16,8
3730 CC[CH](CS(O)(=O)=O)[N+]([O-])=O,4,1,8,4
3731 [O-][N+](=O)[CH]1[CH]([CH]1C(=O)C2=CC=C(Cl)C=C2)C3=CC=CC=C3,3,0,8,4
3734 OC1=CC=C([Hg]Cl)C=C1,1,1,3,1
3735 OC(=O)C1=C(I)C=CC=C1,1,1,3,1
3736 OC(=O)C1=CC=C(I)C=C1,1,1,3,1
3737 CC1=C(I)C=CC=C1,0,0,1,0
3738 CC1=CC(=CC=C1)I,0,0,1,0
3739 CC1=CC=C(I)C=C1,0,0,1,0
3740 COC1=CC=C(C=C1)C#N,2,0,2,1
3741 COC1=C(C=CC=C1)C(O)=O,2,1,3,2
3742 CC1=CC(=C(C)C=C1)I,0,0,1,0
3743 CC1=CC(=C(I)C=C1)C,0,0,1,0
3744 CCOC1=CC=C(I)C=C1,1,0,2,2
3745 CNC1=C(C=CC=C1)C(O)=O,2,2,3,2
3746 COC(=O)C1=CC=C(N)C=C1,3,1,3,2
3747 OC1=C2N=CC=CC2=C(C=C1I)S(O)(=O)=O,4,2,7,1
3748 CCC(=O)C1=C(O)C=CC=C1,2,1,2,2
3749 IC1=CC2=C(C=CC=C2)C=C1,0,0,1,0
3750 OC(=O)CC1=CNC2=C1C=CC=C2,2,2,3,2
3751 CCCCCC(=O)OC1=C(OC)C=CC=C1,3,0,3,7
3752 CC(C)=CCC[C](C)(O)C=C,1,1,1,4
3753 CN(C1=CC=CC=C1)C2=CC=CC=C2,1,0,1,2
3754 IC1=CC=C(C=C1)C2=CC=CC=C2,0,0,1,1
3755 OC1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(O)(=O)=O,5,2,7,3
3756 COC1=CC=C(C=C1)C2=CC=CC=C2,1,0,1,2
3757 CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(Cl)C(=C2)C,3,0,5,3
3758 COC1=C(OC(=O)C2=CC=CC=C2)C=CC=C1,3,0,3,4
3759 CCOC(=O)[C](CC)(C(=O)OC)C1=CC=CC=C1,4,0,4,7
3760 COC(=O)C1=C(C=CC=C1)C(=O)C2=CC=CC=C2,3,0,3,4
3761 COC1=C(OC(=O)OC2=C(OC)C=CC=C2)C=CC=C1,5,0,5,6
3762 [O-][N+](=O)C1=CC(=CC=C1)C=CC(=O)C=CC2=CC=CC(=C2)[N+]([O-])=O,5,0,7,6
3763 CCC1=C(CC)C(=C(CC)C(=C1CC)CC)CC,0,0,0,6
3769 C[CH](O)CC(O)=O,2,2,4,2
3771 [O-][N+](=O)C1=CC=C(Br)C(=C1)[N+]([O-])=O,4,0,7,2
3772 [O-][N+](=O)C1=CC=C(C=C1)[N+]([O-])=O,4,0,6,2
3773 OC(=O)C1=C(C=CC(=C1)[N+]([O-])=O)[N+]([O-])=O,5,1,8,3
3775 O=C1NC2=CC=CC=C2O1,3,1,3,0
3776 NNC1=CC=C(C=C1)C(O)=O,3,3,4,2
3777 OCC1=C(O)C=CC=C1,2,2,2,1
3778 COC1=C(O)C=CC=C1,2,1,2,1
3783 CC(=CC1=C(Cl)C=CC=C1)C2=CC=CC=N2,1,0,2,2
3786 COC(=O)C1=C(N)C(=CC(=C1)Br)Br,3,1,5,2
3787 CC1=NC2=CC=CC=C2O1,2,0,2,0
3788 CC1=NC2=CC=CC=C2S1,2,0,2,0
3790 COC(=O)C1=CC=C(O)C=C1,3,1,3,2
3791 CN(C=O)C1=CC=CC=C1,2,0,2,2
3792 CC1=CC(=C(O)C=C1)C,1,1,1,0
3794 COC1=C(OC(C)=O)C=CC=C1,3,0,3,3
3795 CCN(C)C1=CC=CC=C1,1,0,1,2
3798 CC1=CC=CC2=C(C)C=C(O)N=C12,2,1,2,0
3799 [O-][N+](=O)C1=CC=C(C=C1)N=[N+]([O-])C2=CC=C(C=C2)[N+]([O-])=O,6,0,9,4
3803 Cl[Hg]C1=CC=C(Cl)S1,1,0,4,1
3805 ON(N=O)C1=CC=CC=N1,5,1,5,2
3806 OC1=CC(=O)C(=CC1=O)O,4,2,4,0
3807 O1N(N=[O+][Cd]12ON(N=[O+]2)C3=CC=CC=C3)C4=CC=CC=C4,6,0,9,2
3808 ON(N=O)C1=CC=CC=C1,4,1,4,2
3809 OC1=C2C=CC=NC2=C(O)N=N1,5,2,5,0
3810 CCC(=O)C1=CC(=C(Br)S1)[N+]([O-])=O,4,0,6,3
3811 NC(=S)NC1=C(N)C=CC=C1,3,3,4,2
3812 CC(=NO)C1=C(O)C(=C(O)C=C1)O,5,4,5,1
3813 NC(=N)SCC1=CC=C(C=C1)[N+]([O-])=O,3,2,6,4
3814 ClC1=NC(=NC(=N1)NC2=C(Cl)C=CC=C2)Cl,4,1,7,2
3815 OC1=C2N=CC=CC2=C(C=C1)N=O,4,1,4,1
3816 CC[Hg]SC1=C(C=CC=C1)C(O)=O,2,1,4,4
3817 OC1=C2C=CC=CC2=C(Cl)C(=C1Cl)Cl,1,1,4,0
3818 CC1=NN(C[C]1(C)N=O)C2=CC=C(Cl)C=C2,4,0,5,2
3820 OC1=CC=C(C=C1Cl)C2=CC=CC=C2,1,1,2,1
3821 CCC(C)(C)C1=CC=C(OCCOC(C)=O)C=C1,3,0,3,7
3822 CCNC1=C(Cl)C(=O)C2=C(C=CC=C2)C1=O,3,1,4,2
3824 ClC1=C(Cl)C(=C(OC(=O)NC2=CC=CC=C2)C(=C1Cl)Cl)Cl,3,1,8,4
3825 [O-][N+](=O)C1=CC(=C(NN=CC2=CC=CC=C2)C=C1)[N+]([O-])=O,6,1,8,5
3826 O=CN(C1=CC=CC=C1)C2=CC=CC=C2,2,0,2,3
3827 OC1=C(C=C(Cl)C=C1)C(C2=C(O)C=CC(=C2)Cl)C(Cl)(Cl)Cl,2,2,7,3
3828 OC(=O)C1=C(NC(=O)C2=CC=CC=C2)C=CC=C1,3,2,4,4
3829 O=C(OC1=C2N=CC=CC2=CC=C1)C3=CC=CN=C3,4,0,4,3
3831 CC(=O)OC1=C(CC2=C(OC(C)=O)C=C(Cl)C=C2)C=CC(=C1)Cl,4,0,6,6
3832 OC1=C2N=CC=CC2=C(C=C1)N=C3C=CC(=O)C4=C3C=CC=N4,5,1,5,1
3833 O=C1C2=C(C=CC=C2)C(=O)C3=C1C=C4CCCCC4=C3,2,0,2,0
3834 OC(=O)C1=C(CC2=CC3=C(CCCC3)C=C2)C=CC=C1,1,1,2,3
3835 CC1=CC=C(C=C1)S([O-])(=O)=O.OC2=CC(=C(O)C3=C2C=CC=C3)[N+]4=CC5=C(C=CC=C5)C=C4,5,2,7,2
3836 O=C(CCCC1CCCCC1)OC2=C3N=CC=CC3=CC=C2,3,0,3,6
3838 CC1=CC(=C(CCCC(=O)C2=C(C)C=C(C)C=C2C)C(=C1)C)C,1,0,1,5
3839 C1=CC=[N+](C=C1)C2C3=C(C=CC=C3)C(C4=C2C=CC=C4)[N+]5=CC=CC=C5,0,0,2,2
3840 CC(C)CCCC(C)C1CCC2C3CC(SC(N)=N)C4(O)CC(O)CCC4(C)C3CCC12C.CC5=CC=C(C=C5)S(O)(=O)=O,5,5,9,8
3841 CNC1=C(O)C=CC=C1.OS(O)(=O)=O,4,4,7,1
3843 CCC[CH](O)[CH](CC)CO,2,2,4,5
3844 OC(=O)CN1C(=N)SC2=C1C=CC=C2,3,2,5,2
3845 CC1=C2C=CC=CC2=NC(=C1)I,1,0,2,0
3846 OCCC1=CNC2=C1C=CC=C2,2,2,2,2
3847 CCOC(=O)CC(=CC(=O)OCC)C(=O)OCC,6,0,6,10
3849 CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC,8,0,8,13
3851 CCCCCCCCCCCC(=O)N(CC)CC,2,0,2,13
3855 CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC,8,0,8,19
3857 O=C(CCCCCCCCC(=O)OCC1=CC=CC=C1)OCC2=CC=CC=C2,4,0,4,15
3858 ON(N=O)C1=CC=CC=C1,4,1,4,2
3859 ON(N=O)C1=CC=CC=C1,4,1,4,2
3860 S1C2=C(C=CC=C2)N3C1=[S+][Cu]34[S+]=C5SC6=C(C=CC=C6)N45,4,0,7,0
3861 S=C1NC2=CC=CC=C2S1,3,1,3,0
3862 BrC1=CC2=CC=CC=C2S1(=O)=O,2,0,4,0
3863 Br[CH]1[CH](Br)S(=O)(=O)C2=C1C=CC=C2,2,0,7,0
3864 CC(C)(C)S,1,1,1,0
3865 OC1=C2N=CC=CC2=C(Cl)C=C1Cl,2,1,4,0
3866 C1=CC=C(N=C1)C2=CC=CC(=N2)C3=CC=CC=N3,3,0,3,2
3867 OC(=O)C1=CC=CC=C1.OC2=C3N=CC=CC3=CC=C2,3,2,4,1
3868 OC(=O)C1=C(O)C=CC=C1.OC2=C3N=CC=CC3=CC=C2,4,3,5,1
3869 CC[Hg]1OC(=O)C2=C(S1)C=CC=C2,3,0,4,1
3870 CC[Hg]1OC(=O)C2=C(S1)C=CC=C2,3,0,4,1
3871 NC1=C(Cl)C(=O)C2=C(C=CC=C2)C1=O,3,1,4,0
3872 CC(=O)CC(=O)NC1=C(Cl)C=CC(=C1)Cl,3,1,5,4
3873 COC1=CC=C(C=C1)N2C(=O)CSC2=S,5,0,5,2
3874 CC(=O)CC(=O)NC1=C(Cl)C=CC=C1,3,1,4,4
3875 OC1=CC(=C(C=C1)N=NC2=CC=C(C=C2)[N+]([O-])=O)O,6,2,7,3
3876 CCCCCCC(C)=CC(=O)OCC,2,0,2,8
3877 CCCCCCCC(=O)N(CC)CC,2,0,2,9
3878 ClC1=C(C=CC=C1)C=CC2=NC=CC=C2,1,0,2,2
3879 CC(=CC1=CC=CC=C1)C2=CC=CC=N2,1,0,1,2
3880 CC(=CC1=CC=CC=C1)C2=CC=NC=C2,1,0,1,2
3883 CCCCOC(=O)CC(=CC(=O)OCCCC)C(=O)OCCCC,6,0,6,16
3884 CC[CH](C)N(N=O)[CH](C)CC,3,0,5,5
3886 CCCCCC[CH](C)OC(=O)C1=C(C=CC=C1)C(=O)O[CH](C)CCCCCC,4,0,6,16
3888 CC(=O)C1=CC(=C(O)C=C1O)[N+]([O-])=O,5,2,6,2
3889 [O-][N+]1=CC2=CC=C[O+]2[Cu]13[O+]4C=CC=C4C=[N+]3[O-],2,0,7,0
3890 O1N(N=[O+][Hg]12ON(N=[O+]2)C3=CC=CC=C3)C4=CC=CC=C4,6,0,9,2
3891 N1N=NC2=CC=CC=C12,3,1,3,0
3892 CCC(C)=CC(O)=O,1,1,2,2
3893 CCC(C)=CC(O)=O,1,1,2,2
3894 ClC1=CC=C2SC(=S)NC2=C1,3,1,4,0
3895 ON=CC1=CC(=C(Cl)C=C1)Cl,2,1,4,1
3896 ON=CC1=C(O)C(=CC(=C1)Cl)Cl,3,2,5,1
3897 O=C1O[Cu]2(NC3=C1C=CC=C3)NC4=C(C=CC=C4)C(=O)O2,6,2,7,0
3898 ON=CC1=C(O)C=CC=C1,3,2,3,1
3899 O[CH](C1=CC(=C(Cl)C=C1)Cl)C(Cl)(Cl)Cl,1,1,7,2
3900 O[CH](C[N+]([O-])=O)C1=C(Cl)C=CC=C1,3,1,6,3
3901 CC(=CC1=CC(=C(Cl)C=C1)Cl)[N+]([O-])=O,2,0,5,2
3902 OC(=O)C1=CC=CN=C1.OC2=C3N=CC=CC3=CC=C2,4,2,5,1
3903 [O-][N+](=O)C[CH](OC(=O)C1=CC(=C(Cl)C=C1)Cl)C(Cl)(Cl)Cl,4,0,11,6
3904 [O-][N+]1=C(C2=CC=CO2)C(=[N+]([O-])[Cu]13[N+](=C(C4=CC=CO4)C(=[N+]3[O-])C5=CC=CO5)[O-])C6=CC=CO6,8,…
3905 CC[CH]([CH](O)C1=CC=C(Cl)C=C1)[N+]([O-])=O,3,1,7,4
3906 CCOC(=O)C=C(C)CC(C)C,2,0,2,5
3907 OC1=C(CC2=C(O)C=C(Cl)C=C2)C=CC(=C1)Cl,2,2,4,2
3908 CC(C)(C)CC(C)(C)C1=C(O)C=C(O)C=C1,2,2,2,3
3909 CC(C)CNC(=O)CCCCC1CCCCC1,2,1,2,8
3910 O=C(OC1=C2N=CC=CC2=CC=C1)C3=CC=CC=C3,3,0,3,3
3911 CCCCCCCCCCCCCCCCN.ClC1=CC=C2SC(=S)NC2=C1,4,2,5,14
3912 OC1=C2C=NN(C3=CC=CC=C3)C2=NC=N1,5,1,5,1
3913 NC1=C2C=NN(C3=CC=C(Cl)C=C3)C2=NC=N1,5,1,6,1
3914 CC1=CC=C(C=C1)N2N=CC3=C(N)N=CN=C23,5,1,5,1
3915 CC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)NC4=CC=C(Cl)C=C4,5,1,6,3
3916 CN(C)C1=C2C=NN(C3=CC=CC=C3)C2=NC(=N1)C,5,0,5,2
3917 CC1=NC(=C2C=NNC2=N1)NC3=CC=C(Cl)C=C3,5,2,6,2
3918 CNC1=C2C=NN(C3=CC=CC=C3)C2=NC=N1,5,1,5,2
3919 SC1=C2C=NN(C3=CC=CC=C3)C2=NC=N1,5,1,5,1
3920 ClC1=CC=C(C=C1)N2N=CC3=C(NCC4=CC=CC=C4)N=CN=C23,5,1,6,4
3921 CNC1=C2C=NN(C3=CC=C(Cl)C=C3)C2=NC=N1,5,1,6,2
3922 CC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)NC4=CC(=CC=C4)Br,5,1,6,3
3923 CN(C)CCCNC1=C2C=NN(C3=CC=C(Cl)C=C3)C2=NC=N1,6,1,7,6
3924 CC(C)OCCCNC1=C2C=NN(C3=CC=C(Cl)C=C3)C2=NC=N1,6,1,7,7
3925 COCCCNC1=C2C=NN(C3=CC=C(Cl)C=C3)C2=NC=N1,6,1,7,6
3926 CN1C=NC2=C1N=CN=C2NC3=CC=C(Cl)C=C3,5,1,6,2
3931 N[CH](CC(O)=O)C(O)=O,3,3,6,3
3932 BrC1=CN=CC=C1,1,0,2,0
3934 C[N+](C)(C)CC(O)=O,1,1,3,2
3935 OC1=CC(=C(O)C=C1)Br,2,2,3,0
3936 BrC1=CC=C(C=C1)C#N,1,0,2,0
3937 OC(=O)C1=CC(=O)C=C(O1)C(O)=O,4,2,6,2
3938 OC(=O)C1=CC(=CC=C1)Br,1,1,3,1
3939 OC(=O)C1=C(O)C=CC(=C1)Br,2,2,4,1
3940 O1C=NC2=C1C=CC=C2,2,0,2,0
3941 OC(=O)C1=CC(=O)C=C(N1)C(O)=O,4,3,6,2
3942 NC1=CC=C2NC(=S)NC2=C1,4,3,4,0
3943 OC(=O)C1=CC(=C(C=C1)C(O)=O)Br,2,2,5,2
3944 BrCC1=C(CBr)C=CC=C1,0,0,2,2
3945 COC1=CC(=CC=C1O)C(O)=O,3,2,4,2
3946 CC(=NO)C1=CC=CC=C1,2,1,2,1
3947 CC(=O)NC1=C(O)C=CC=C1,3,2,3,2
3948 CC(=O)NC1=CC(=CC=C1)O,3,2,3,2
3949 CC(=O)NC1=CC=C(O)C=C1,3,2,3,2
3950 CC1=CC=C(CO)C=C1,1,1,1,1
3951 COC1=CC(=CC=C1O)CO,3,2,3,2
3952 CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC,4,0,6,5
3953 BrC1=CC2=C(C=CC=C2)N=C1,1,0,2,0
3954 BrC1=CC2=C(C=C1)N=CC=C2,1,0,2,0
3955 BrCN1C(=O)C2=C(C=CC=C2)C1=O,3,0,4,1
3956 OC(=O)C1=CC(=CC(=C1)C(O)=O)C(O)=O,3,3,6,3
3958 CC(=O)NC1=C(C=CC=C1)C(O)=O,3,2,4,3
3959 CC(=O)NC1=CC(=CC=C1)C(O)=O,3,2,4,3
3960 CC(=O)NC1=CC=C(C=C1)C(O)=O,3,2,4,3
3961 NC(=O)CNCC1=CC=C(C=C1)[As]=O,3,2,5,5
3962 COC1=C(NC(C)=O)C=CC=C1,3,1,3,3
3963 COC1=CC=CC(=C1)NC(C)=O,3,1,3,3
3964 CN(C(C)=O)C1=C(O)C=CC=C1,3,1,3,2
3966 C[CH]1C[CH](O)CC(C)(C)C1,1,1,3,0
3967 CC(C)COC(=O)OCC(C)C,3,0,3,6
3969 BrC1=CC2=C(C=CC=C2)C=C1,0,0,1,0
3970 NC1=C2C=CC(=CC2=CC=C1)O,2,2,2,0
3973 CC(=O)CC(=O)C1=CC=CC=C1,2,0,2,3
3974 CC(=O)N(CC(O)=O)C1=CC=CC=C1,3,1,4,4
3975 CC(=O)NC1=CC=C(NCC(O)=O)C=C1,4,3,5,5
3976 COC1=CC=C(C=CC)C=C1,1,0,1,2
3977 COC1=C(O)C=CC(=C1)C=CC(C)=O,3,1,3,3
3978 CN(C(C)=O)C1=CC=CC(=C1)C,2,0,2,2
3979 CC(C)C1=CC(=C(C)C=C1)N,1,1,1,1
3981 O=C=NC1=C2C=CC=CC2=CC=C1,2,0,2,1
3982 C(N1C=CC=C1)C2=CC=CC=C2,1,0,1,2
3983 CCC(C)(C)C1=CC=CC=C1,0,0,0,2
3990 BrC1=C2CCC3=CC=CC(=C23)C=C1,0,0,1,0
3991 C(C1=CC=CC=C1)C2=CC=CC=N2,1,0,1,2
3992 CC[CH](C)C(=O)OC(=O)C1=CC=C(C=C1)[N+]([O-])=O,5,0,7,6
3993 CCN(CC)C(=S)SC1=NC2=CC=CC=C2S1,5,0,5,5
3994 OC[CH]1O[CH](OC2=CC=C(O)C=C2)[CH](O)[CH](O)[CH]1O,7,5,12,3
3995 CCN(CC)C1=CC=C(NC(C)=O)C=C1,3,1,3,5
3996 OC1C2=C(OC3=C1C=CC=C3)C=CC=C2,2,1,2,0
3997 CN(C(C)=O)C1=C2C=CC=CC2=CC=C1,2,0,2,2
3998 CC(=O)OC(OC(C)=O)C1=C(OC(C)=O)C=CC=C1,6,0,6,7
3999 O=C(C1=CC=CC=C1)C(=O)C2=CC=CC=C2,2,0,2,3
4000 ON=C(C1=CC=CC=C1)C(=NO)C2=CC=CC=C2,4,2,4,3
4001 CC(C)CCOC(=O)[CH](O)[CH](O)C(=O)OCCC(C)C,6,2,8,11
4002 C(OC1=C2C=CC=CC2=CC=C1)C3=CC=CC=C3,1,0,1,3
4003 CN(C)C1=CC=C(C=C1)C(=N)C2=CC=C(C=C2)N(C)C,2,1,3,4
4004 OC(=O)C1=CC(=C(O)C(=C1)O)O.OC2=C3N=CC=CC3=CC=C2,6,5,7,1
4005 O=C(CCC(=O)OCC1=CC=CC=C1)OCC2=CC=CC=C2,4,0,4,9
4006 CC(C)CC(=O)OCC(COC(=O)CC(C)C)OC(=O)CC(C)C,6,0,6,14
4007 C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=CC=C3,0,0,0,3
4008 OC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,1,1,1,3
4009 N(C1=CC=CC=C1)C(NC2=CC=CC=C2)=NC3=CC=CC=C3,3,2,3,5
4010 O=C(OC1=CC=CC=C1)C2=C(C=CC=C2)C(=O)OC3=CC=CC=C3,4,0,4,6
4011 CC(=O)C1=CC=C(C=C1)C2=C(C=CC=C2)C3=CC=CC=C3,1,0,1,3
4012 CC1=CC=C(OP(OC2=CC=C(C)C=C2)OC3=CC=C(C)C=C3)C=C1,3,0,4,6
4013 CC1=CC=CC(=C1)OP(=O)(OC2=CC(=CC=C2)C)OC3=CC(=CC=C3)C,4,0,5,6
4014 O=C(OCC1=CC=CC=C1)C2=C(C=CC=C2)C(=O)OCC3=CC=CC=C3,4,0,4,8
4017 C[CH]1CC[C]2(CC[C]3(C)C(=CC[CH]4[C]5(C)CC[CH](O)C(C)(C)[CH]5CC[C]34C)[CH]2[CH]1C)C(O)=O,2,2,9,1
4022 C(NC1=C2C=NN(C3=CC=CC=C3)C2=NC=N1)C4=CC=CO4,6,1,6,4
4023 CC1=NC2=C(C=NN2)C(=N1)NCC3=CC=CO3,6,2,6,3
4028 CNC1=C2C=NN(C3=CC=C(C=C3)[N+]([O-])=O)C2=NC(=N1)C,7,1,8,3
4030 CC(C)CC[CH](N)C(O)=O,2,2,4,4
4032 CC(C)CN(CC(C)C)C(=O)CCl,2,0,3,6
4035 CCCC=NNC1=CC=CC=C1,2,1,2,4
4036 NNC1=CC=C(C=C1)[N+]([O-])=O,4,2,5,2
4037 BrCC(=O)NC1=CC=CC=C1,2,1,3,3
4038 NNC1=CC=C(C=C1)C2=CC=C(NN)C=C2,4,4,4,3
4039 OC(=O)COC1=C2N=CC=CC2=CC=C1,3,1,4,3
4040 ON=C(CC1=CC=CC=C1)CC2=CC=CC=C2,2,1,2,4
4042 CC(C)CCOC(=O)CCl,2,0,3,5
4043 CC(C)N(C(C)C)C(=O)C(Cl)Cl,2,0,4,4
4044 CCC(CC)CNC(=O)CCl,2,1,3,6
4045 [O-][N+](=O)C1=C(NC(=O)CBr)C=CC=C1,4,1,6,4
4050 CCC(CC)CNC(=O)CBr,2,1,3,6
4056 [O-][N+](=O)C1=CC=C(COC(=O)CCCl)O1,5,0,7,6
4059 CC(C)N(C(C)C)C(=O)[CH](C)Br,2,0,4,4
4060 OCCN=CC1=C(O)C=CC=C1,3,2,3,3
4062 CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3C[CH](NCC4=CC=CC=C4)[C]56C[CH]5CC[C]6(C)[CH]3CC[C]12C,1,1,8,8
4063 CCCOC1=C(Cl)C(=O)C2=CC=CC(=C2C1=O)[N+]([O-])=O,5,0,7,4
4064 CCOC(=O)C[C](C)(O)C1=CC=CC=C1,3,1,3,5
4065 CCN(CC)C(=S)S[Se](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC,12,0,13,20
4066 ClC1=C(C=CC=C1)C=CC2=NC=CC=C2,1,0,2,2
4067 OC1=CC=C(C=C1C(=O)NC2=CC=CC=C2)[N+]([O-])=O,5,2,6,4
4068 OC1=C(CNC2=CC=CC=C2)C=CC=C1,2,2,2,3
4069 OC1=C(SC2=C(O)C=CC(=C2)Cl)C=C(Cl)C=C1,3,2,5,2
4073 CC[As](O)(O)=O,1,2,4,1
4081 O[As](O)(=O)C1=CC(=CC=C1)[N+]([O-])=O,3,2,7,2
4082 N1C2=CC=CC=C2O[Cu]13NC4=CC=CC=C4O3,4,2,5,0
4083 CC(C)CCC(O)=O,1,1,2,3
4084 CC(C)OC[CH]1CO1,2,0,3,3
4086 COC1=CC=C(Cl)C=C1,1,0,2,1
4087 COC1=CC(=CC=C1N)[N+]([O-])=O,4,1,5,2
4088 CNC1=CC=C(N)C=C1,2,2,2,1
4091 [O-][N+](=O)C1=C2C(=O)OC(=O)C2=CC=C1,5,0,6,1
4092 [O-][N+](=O)C1=CC(=NN1)C2=CN=CC=C2,5,1,6,2
4093 COC(=O)C1=C(C=CC=C1)[N+]([O-])=O,4,0,5,3
4094 COC(=O)C1=CC=C(C=C1)[N+]([O-])=O,4,0,5,3
4095 COC1=CC(=C(OC)C=C1)N,3,1,3,2
4096 CCCC[CH](CC)C(O)=O,1,1,3,5
4098 [O-][N+](=O)C1=CC2=C(C=C1)N=CC=C2,3,0,4,1
4099 O1C2=CC=CC3=CC=C[N+](=C23)[Hg]14OC5=CC=CC6=CC=C[N+]4=C56,2,0,5,0
4100 N[CH](CC1=CC(=C(O)C(=C1)I)I)C(O)=O,3,3,7,3
4101 CCOC1=C(C=CC=C1)N=C=O,3,0,3,3
4102 CCOC1=CC(=C(C=C1)C(O)=O)O,3,2,4,3
4103 CCOC(=O)C1=C(N)C=CC=C1,3,1,3,3
4106 C[N+](C)(C)CC(O)C[N+](C)(C)C,1,1,3,4
4108 OC1=CC=C2C=CC=CC2=C1N=O,3,1,3,1
4109 CC1=CC2=C(C=C1)N=CC=C2,1,0,1,0
4110 NC1=CC2=C(C=CC=C2)C=C1,1,1,1,0
4111 NC1=C2C=CC=CC2=CC=C1,1,1,1,0
4112 NC1=C2C=CC=CC2=C(C=C1)S(O)(=O)=O,3,2,5,1
4113 COC(=O)C=CC1=C(C=CC=C1)[N+]([O-])=O,4,0,5,4
4114 NC1=CC2=CC(=CC(=C2C=C1)S(O)(=O)=O)S(O)(=O)=O,5,3,9,2
4115 NNC1=C2C=CC=CC2=CC=C1,2,2,2,1
4116 CC(=O)NC1=C(C=C(C)C=C1C)[N+]([O-])=O,4,1,5,3
4117 CCOC(=O)C1=CC=C(OC)C=C1,3,0,3,4
4118 CCOC1=CC=C(OCC(O)=O)C=C1,3,1,4,5
4119 CC(C)C1=CC=C(C)C=C1,0,0,0,1
4122 CC1(C)[CH]2CC[CH](C2)C1=C,0,0,2,0
4123 CC1=C(Cl)C=CC(=C1)O,1,1,2,0
4124 CC1(C)[CH]2CC[C]1(CS(O)(=O)=O)C(=O)C2,3,1,6,2
4125 CC1(C)[CH]2CC[C]1(CS(O)(=O)=O)C(=O)C2,3,1,6,2
4126 N#CC1=CC2=C(C=CC=C2)C=C1,1,0,1,0
4127 CC1=CC(=O)C2=C(C=CC=C2)C1=O,2,0,2,0
4128 COC1=CC2=C(C=CC=C2)C=C1,1,0,1,1
4130 FC1=CC=C(C=C1)C2=CC=C(F)C=C2,2,0,2,1
4131 CCOC1=C2C=CC=CC2=CC=C1,1,0,1,2
4132 CC1=CC(C)(C)NC2=C1C=CC=C2,1,1,1,0
4133 CCCCCC1=CC=C(CC)C=N1,1,0,1,5
4136 CC1=CC=C(C=C1)S(=O)(=O)OC2=C(Cl)C=C(Cl)C=C2,3,0,6,3
4137 O=C1O[Cu]2(OC(=O)C3=CC=CC(=C3O2)C4=CC=CC=C4)OC5=C1C=CC=C5C6=CC=CC=C6,6,0,7,2
4138 ClC(Cl)(Cl)C(C1=CC=CC=C1)C2=CC=CC=C2,0,0,3,3
4139 O=C1C2=C(C=CC=C2)C(=O)C3=C4O[Cu]OC4=CC=C13,4,0,5,0
4140 O=C(NC1=CC=CC=C1)C(=O)NC2=CC=CC=C2,4,2,4,5
4141 OC1=CC=C(C=C1)C=CC2=CC=C(O)C=C2,2,2,2,2
4142 [O-][N+]1=C(C(O[Cu]12OC(C3=CC=CC=C3)C(=[N+]2[O-])C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6,4,0,7,4
4143 CC(=O)OC1=C2C=CC=C(OC(C)=O)C2=CC=C1,4,0,4,4
4144 CC1=CC(=CC=C1O)C2=CC=C(O)C(=C2)C,2,2,2,1
4146 CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[As](O)(O)=O,4,2,7,4
4148 COC1=CC=C(C=C1)C(=O)C2=CC=C(OC)C=C2,3,0,3,4
4149 COC1=CC=C(C=C1)C=CC2=CC=C(OC)C=C2,2,0,2,4
4152 CCCCCC[CH](C)OC(=O)C=CC1=CC=CC=C1,2,0,3,9
4154 CN(C)C1=CC=C(C=C1)N=NC2=C3C=CC=CC3=CC=C2,3,0,3,3
4158 OC(=O)C1=C(C=CC=C1)C2=C3C=CC(=O)C(=C3OC4=C2C=CC(=C4I)O)I,4,2,7,2
4159 OC1=CC=C2C=CC=CC2=C1N=NC3=C(O)C=C(C4=C3C=CC=C4)S(O)(=O)=O,6,3,8,3
4160 CC1=CC=C(C=C1)N(CCCC2=CC=CC=C2)CCCC3=CC=CC=C3,1,0,1,9
4163 CC1=CC=C(C=C1)S(O)(=O)=O,2,1,4,1
4164 O=C([CH]1COCCO1)C2=CC=CC=C2,3,0,4,2
4165 CC(C)(C)C(=O)C[N+]1=CC=CC=C1,1,0,2,3
4166 NC1=CC=C(C=C1)S(=O)(=O)NC[CH]2COCCO2,6,2,8,4
4168 C[N+]1=C(C[N+]2=CC=CC=C2)C=CC=C1,0,0,2,2
4169 C=CCOC1=C(OCC=C)C=CC=C1,2,0,2,6
4170 [O-][N+](=O)C1=CC=CC(=C1)C(=O)CSC2=CC=[O+]C=C2,4,0,6,5
4171 OC[CH](C1=CC=CC=C1)[N+]2=CC=CC=C2,1,1,3,3
4172 O[CH](C[N+]1=CC=CC=C1)C2=CC=CC=C2,1,1,3,3
4174 ClC1=C2C=C3C=CC=CC3=CC2=CC=C1,0,0,1,0
4175 COC1=CC=C(C=C1)C(=O)CSC2=CC=[O+]C=C2,3,0,4,5
4176 CC1=C2C=CC=CC2=C(C)C3=C1C=CC=C3,0,0,0,0
4177 CC1=CC(=CC(=[O+]1)C)SCC(=O)C2=CC=C(Cl)C=C2,2,0,4,4
4178 CC1=C[N+](=CC=C1)CC2=NC3=C(C=CC=C3)C=C2,1,0,2,2
4179 C[CH]1CC[C]2(CCC3=C(C2)C=C(C)C=C3)C1,0,0,1,0
4180 CCCC1=C(OCC=C)C(=CC(=C1)C)CCC,1,0,1,7
4181 C1=CC=C(C=C1)C=C[N+]2=CC3=C(C=CC=C3)C=C2,0,0,1,2
4182 OC(=O)[CH](CSCC1=CC=CC=C1)NC(=O)CC2=CC=CC=C2,4,2,6,9
4184 C(C1=NC2=CC=CC=C2C=C1)[N+]3=CC4=CC=CC=C4C=C3,1,0,2,2
4185 CC1=CC2=C(C=C1)N=C(C[N+]3=CC4=CC=CC=C4C=C3)C=C2,1,0,2,2
4186 CC1=CC2=CC=C(N=C2C=C1)[N+]3=CC4=CC=CC=C4C=C3C,1,0,2,1
4187 OC(=O)C1=CC=C(N[CH](C(=O)C2=CC=CC=C2)C3=CC=CC=C3)C=C1,3,2,5,6
4188 OC(=O)C1=CC(=CC=C1)N[CH](C(=O)C2=CC=CC=C2)C3=CC=CC=C3,3,2,5,6
4189 CC1=CC(=CC(=[O+]1)C)SCC(=O)C2=CC3=C(C=C2)C4=C(C=CC=C4)C=C3,2,0,3,4
4190 C1[CH]2[CH](CC3=CC=CC=C13)C4C5=C(C=CC=C5)C2C6=C4C=CC=C6,0,0,2,0
4191 CCC(=O)OC[CH]1O[CH](OC2=CC=C(C=C2)N=NC3=CC=CC=C3)[CH](OC(=O)CC)[CH](OC(=O)CC)[CH]1OC(=O)CC,12,0,17,…
4192 CN(C)C1=CC=C(C=C1)C=CC2=C3C=CC=CC3=NC=C2,2,0,2,3
4193 CN(C)C1=CC=C(C=C1)C=CC2=C3C=CC=CC3=[N+](C)C=C2,1,0,2,3
4194 CN(C)C1=CC=C(C=C1)C=CC2=CC=C3C=CC=CC3=[N+]2C,1,0,2,3
4195 CN(C)C1=CC=C(C=C1)C=CC2=C3C=CC=CC3=[N+](C)C=C2,1,0,2,3
4196 CCN(CC)C1=CC=C(C=C1)C=CC2=C3C=CC=CC3=NC=C2,2,0,2,5
4197 CCN(CC)C1=CC=C(C=C1)C=CC2=C3C=CC=CC3=NC=C2,2,0,2,5
4198 CCN(CC)C1=CC=C(C=C1)C=CC2=C3C=CC=CC3=NC=C2,2,0,2,5
4199 OC1=CC(=C(O)N=N1)Cl,4,2,5,0
4200 CC1=C(Br)N=CC=C1,1,0,2,0
4201 ON(N=O)C1=CC=CC=C1,4,1,4,2
4203 OC(=O)C=CC1=CC=CS1,2,1,3,2
4204 NOCC1=CC=CC=C1,2,1,2,2
4205 CCOC(=O)C1=CC(=NC(=C1)Cl)Cl,3,0,5,3
4206 NC1=CC(=C(Cl)C=C1Cl)OCC(O)=O,3,2,6,3
4207 CCOC1=CC(=CC(=N1)Cl)C(O)=O,3,1,5,3
4209 NOCCOC1=CC=CC=C1,3,1,3,4
4210 CC1(C)CC(=CC(=C1)O)O,2,2,2,0
4211 COC1=CC=C(OCC(O)=O)C=C1,3,1,4,4
4212 [O-][N+](=O)C1=CC=C(O1)C(=C(Cl)Cl)C2=CC=C(O2)[N+]([O-])=O,6,0,10,4
4213 CCOC(=O)C(=CC1=CC=C(O1)[N+]([O-])=O)C#N,6,0,7,5
4215 CCOC1=CC(=CC(=N1)OCC)C(O)=O,4,1,5,5
4216 COC1=C(Cl)C(=O)C2=C(C=CC=C2)C1=O,3,0,4,1
4217 [O-][N+](=O)C1=CC=C(C=C1)C(=O)N2CCOCC2,5,0,6,3
4219 [O-][N+](=O)C1=C2C=CC=NC2=C3N=CC=CC3=C1,4,0,5,1
4220 CC(=O)NC1=C(Cl)C(=O)C2=C(C=CC=C2)C1=O,4,1,5,2
4221 C1=CC2=C(N=C1)C3=C(C=CC=N3)C=C2,2,0,2,0
4222 O=C(NC1=CC=CC=C1)C2=CC=NC=C2,3,1,3,3
4224 CN(C)CCOC(=O)COC1=CC=C(Cl)C=C1,4,0,5,7
4225 [O-][N+](=O)C1=CC=C(C=C1)C(Br)(Br)C2=CC=C(C=C2)[N+]([O-])=O,4,0,8,4
4226 O=CC1=CC2=C(OC3=CC=CC=C23)C=C1,2,0,2,1
4227 [O-][N+](=O)C1=CC=C(C=C1)C(Br)C2=CC=C(C=C2)[N+]([O-])=O,4,0,7,4
4228 CC1=C2C=CC=NC2=C3N=CC=CC3=C1,2,0,2,0
4229 OC(=O)C1=C(NC2=CC=CC=C2)C=CC=C1,2,2,3,3
4230 ClC1=C(CCC2=CC=NC=C2)C=CC=C1,1,0,2,3
4231 S=C(NNC1=CC=CC=C1)N=NC2=CC=CC=C2,5,2,5,5
4232 C(CC1=CC=NC=C1)C2=CC=CC=C2,1,0,1,3
4234 BrC1=CC=C(NC(=O)C(=CC2=CC=CO2)C#N)C=C1,4,1,5,4
4235 OC(=O)C(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2,1,1,4,3
4236 CC1=NC2=C3N=C(C)C=CC3=CC=C2C=C1,2,0,2,0
4237 CC1=C2C=CC3=C(N=CC=C3C)C2=NC=C1,2,0,2,0
4238 O=C1[CH]2CC=CC[CH]2C(=O)[CH]3CC=CC[CH]13,2,0,6,0
4240 CC(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)[N+]([O-])=O,3,0,4,4
4241 ClC1=C(NC2=CC=CC=C2)C(=O)C3=C(C=CC=C3)C1=O,3,1,4,2
4242 COC1=CC(=C(OC)C=C1)NC(=O)C(=CC2=CC=CO2)C#N,6,1,6,6
4243 CCCCNC1=C(OCC)C(=O)C2=C(C=CC=C2)C1=O,4,1,4,6
4244 CC(=O)NC1=CC=C(C=C1)C(O)C2=CC=C(NC(C)=O)C=C2,5,3,5,6
4245 [O-][N+](=O)C1=CC=C(C=C1)C(C2=CC=C(C=C2)[N+]([O-])=O)[N+]3=CC=CC=C3,4,0,7,5
4246 CCCCCC1=CC=[N+](CC(=O)C2=CC=C(C=C2)[N+]([O-])=O)C=C1,3,0,5,8
4247 C[CH](CC1=CC(=C(O)C=C1)O)[CH](C)CC2=CC(=C(O)C=C2)O,4,4,6,5
4248 [O-][N+](=O)C1=CC=C2N=C(SCC(=O)C3=CC4=C(C=CC=C4)C=C3)SC2=C1,6,0,7,5
4249 COC1=CC=C(C=CC(C[CH](NO)C2=CC=C(OC)C=C2)=NO)C=C1,6,3,7,8
4250 CCCCCCCNC1=C(OCC)C(=O)C2=C(C=CC=C2)C1=O,4,1,4,9
4251 CCCCCCC1CCN(CC1)CC(=O)C2=CC=CC=C2,2,0,2,8
4252 CCCCCC[CH]1CCN(CC1)C[CH](O)C2=CC=C(C=C2)[N+]([O-])=O,4,1,7,9
4253 [O-][N+](=O)C1=CC=CC2=C1C(=O)C3=C(OC4=C3C5=CC=CC=C5C=C4)C2=O,5,0,6,1
4254 O=C1C2=C(C(=O)C3=C1C=CC=C3)C4=C(O2)C=CC5=CC=CC=C45,3,0,3,0
4255 OC1=C(N=NC2=C3C=CC=CC3=CC=C2)C4=C(C=C(C=C4)S(O)(=O)=O)C=C1S(O)(=O)=O,7,3,11,4
4256 OC1=C(N=NC2=C3C=CC=CC3=C(C=C2)S(O)(=O)=O)C4=C(C=C(C=C4)S(O)(=O)=O)C=C1S(O)(=O)=O,9,4,15,5
4257 OC1=CC=C2C=C(C=C(C2=C1N=NC3=C4C=CC=CC4=C(C=C3)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O,9,4,15,5
4258 [O-][N+](=O)C1=CC=C2N=C(SCC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)SC2=C1,6,0,7,6
4259 CCCCCCCCC1=CC=[N+](CC(=O)C2=CC=C(Br)C=C2)C=C1,1,0,3,10
4260 O=C1C(=C(OC2=CC=CC=C2)C(=O)C3=CC=CC=C13)NC4=CC=CC=C4,4,1,4,4
4261 O=C1OC(=O)[CH]2[CH]1[CH](N3[CH]4[CH]([CH](N23)C5=CC=CC=C5)C(=O)OC4=O)C6=CC=CC=C6,8,0,14,2
4262 [O-][N+](=O)C1=CC=C(SCC(=O)NC2=CC=C(C=C2)C(=O)CSC3=CC=C(C=C3)[N+]([O-])=O)C=C1,9,1,11,11
4263 CCCCCCCCCC1=CC=[N+](CC(=O)C2=CC=C(C=C2)[N+]([O-])=O)C=C1,3,0,5,12
4264 O=C(OCCN1CCCCC1)[CH](OCCN2CCCCC2)C3=CC=CC=C3,5,0,6,10
4265 C[N+](C)(C)CCOC(OCC[N+](C)(C)C)(C1=CC=CC=C1)C2=CC=CC=C2,2,0,4,10
4266 N(C1=CC=CC=C1)C2=CC=C(C=C2)C3=CC=C(NC4=CC=CC=C4)C=C3,2,2,2,5
4267 CCCCCCCCCCCCCCNC1=C(Cl)C(=O)C2=C(C=CC=C2)C1=O,3,1,4,14
4268 CCCCCCCCCC1CCN(CC1)C(C2=CC=C(NC(C)=O)C=C2)C3=CC=C(NC(C)=O)C=C3,5,2,5,15
4274 CCN(CC1=CC(=CC=C1)S(O)(=O)=O)C2=CC=C(C=C2)C(=C3C=CC(C=C3)=[N+](CC)CC4=CC(=CC=C4)S(O)(=O)=O)C5=C(C=C…
4275 CCN(CC1=CC(=CC=C1)S([O-])(=O)=O)C2=CC=C(C=C2)C(=C3C=CC(C=C3)=[N+](CC)CC4=CC(=CC=C4)S(O)(=O)=O)C5=C(…
4276 …CH]1O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)O[CH]3CC[C]4(C=O)[CH]5CC[C]6(C)[CH](CC[C]6(O)[CH]5CC[C]4(O…
4278 OC[CH](O)CC1=CC=CC=C1,2,2,3,3
4279 COC1=C(OC)C=C(C=CC(O)=O)C=C1,3,1,4,4
4281 O[CH](C#C)C1=CC=CC=C1,1,1,2,1
4282 C1O[CH]1CC2=CC=CC=C2,1,0,2,2
4283 CCCC[C](O)(CC)C#C,1,1,1,4
4284 C[C](O)(C#C)C1=CC=CC=C1,1,1,1,1
4285 CCCOC(=O)C1=C(O)C=CC(=C1)O,4,2,4,4
4286 COC(=O)C=CC1=CC(=C(OC)C=C1)OC,4,0,4,5
4287 COC1=CC(=C(O)C(=C1)C(O)=O)C(C)(C)C,3,2,4,3
4288 OCC1=CC(=O)C(=C(O1)C(=O)C2=CC=CC=C2)O,5,2,5,3
4289 O[CH](CCl)CC1=CC=CC=C1,1,1,3,3
4290 COC(=O)[CH](Br)[CH](Br)C1=CC=C(O)C(=C1)OC,4,1,8,5
4291 COC(=O)C(Br)=CC1=CC(=C(OC)C=C1)OC,4,0,5,5
4292 COC(=O)[CH](Br)[CH](Br)C1=CC=C(OC)C(=C1)OC,4,0,8,6
4293 COC(=O)[CH](Br)[CH](O)C1=CC=C(OC)C(=C1)OC,5,1,8,6
4294 CO[CH]([CH](Br)C(=O)OC)C1=CC=C(OC)C(=C1)OC,5,0,8,7
4295 COC(=O)[CH](Br)[CH](OC(C)=O)C1=CC=C(OC)C(=C1)OC,6,0,9,8
4296 CC(=O)OCCOC(=O)NC1=CC=CC=C1,5,1,5,7
4297 CC1=C(O)N=CC=C1,2,1,2,0
4298 OC(=O)C1=CN=C2C=CC=CC2=C1O,3,2,4,1
4299 CCOC(=O)C1=CN=C2C=CC=CC2=C1O,4,1,4,3
4300 CCOC(=O)C=CC1=CC=CC(=C1)[N+]([O-])=O,4,0,5,5
4301 CC[N+]1(C)CCC[CH](C1)OC(=O)C(O)(C2=CC=CC=C2)C3=CC=CC=C3,3,1,5,6
4303 CCN1CCC[CH](C1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3,3,0,4,6
4306 CC(=O)C(C)=NOC(=O)NC1=CC=CC=C1,5,1,5,5
4307 CCC(CC)=NOC(=O)NC1=CC=CC=C1,4,1,4,6
4308 C[CH](CC1=CC=CC=C1)NCC(=O)C2=CC(=C(O)C=C2)O,4,3,5,6
4309 OC1=C(O)C=C(C=C1)C(=O)CNCCCC2=CC=CC=C2,4,3,4,7
4310 COC1=CC=C(C[CH](C)NC[CH](O)C2=CC(=C(O)C=C2)O)C=C1,5,4,7,7
4311 CN1CCC[CH](C1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3,3,0,4,5
4312 C[N+]1(C)CCC[CH](C1)OC(=O)C(O)(C2=CC=CC=C2)C3=CC=CC=C3,3,1,5,5
4313 CCN1CCC[CH](C1)OC(=O)[CH](C2CCCCC2)C3=CC=CC=C3,3,0,5,6
4315 CC[N+]1(CCCCC[N+]2(CC)CCC[CH](C2)OC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)CCC[CH](C1)OC(=O)C(C5=CC=CC=C5)C6=…
4316 CCN(CC)CCCCCCNC1=C2N=C(C)C=CC2=CC(=C1)C.OC(=O)C(O)=O,5,3,7,11
4317 CCN1CCC[CH](C1)N2C3=C(SC4=C2C=CC=C4)C=CC=C3,3,0,4,2
4318 CN1CCC[CH](C1)N[CH](C2=CC=CC=C2)C3=CC=C(Cl)C=C3,2,1,5,4
4319 CN1CCC[CH](C1)NC(C2=CC=CC=C2)C3=CC=CC=C3,2,1,3,4
4320 CCCNC[CH](O)CNC1=CC=C(Cl)C=C1,3,3,5,7
4321 CC1=CC=C(C=C1)S(=O)(=O)NC2=C3N=CN=C(O)C3=CC=C2,6,2,7,3
4322 CC(=O)NS(=O)(=O)C1=CC=C(NC(=O)C2=C(C=CC=C2)C(O)=O)C=C1,6,3,9,7
4324 ClC1=CC=C(NC(=N)NC(=N)NC2=CC=CC(=C2)S(=O)(=O)NC3=NC=C(Cl)C=N3)C=C1,7,6,13,9
4325 ClC1=CC=C(NC(=N)NC(=N)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=C(Cl)C=N3)C=C1,7,6,13,9
4326 BrC1=CC=C(NC(=N)NC(=N)NC2=CC=C(C=C2)S(=O)(=O)NC3=CN=CC=N3)C=C1,7,6,12,9
4327 BrC1=CC=C(NC(=N)NC(=N)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CC=N3)C=C1,7,6,12,9
4328 ClC1=CC=C(NC(=N)NC(=N)NC2=CC=C(C=C2)S(=O)(=O)NC3=CN=CC=N3)C=C1,7,6,12,9
4329 CCN(CCO)CCC[CH](C)NC1=C2C=CC(=CC2=NC=C1)Cl.OS(O)(=O)=O,6,4,11,9
4330 ClC1=CC2=C3C=C(C=CC3=CC=C2C=C1)C(=O)C[N+]4=CC=CC=C4,1,0,3,3
4331 O[CH]([CH]1CCCCN1)C2=C3C=CC=C(Cl)C3=NC(=C2)C4=CC=C(Cl)C=C4,3,2,7,3
4332 CCN(CC)C[CH](O)C1=C2C=CC(=CC2=NC(=C1)C3=CC=C(Cl)C=C3)Cl,3,1,6,6
4333 CCN(CC)C[CH](O)C1=C2C=CC=C(Cl)C2=NC(=C1)C3=CC=C(Cl)C=C3,3,1,6,6
4334 CCN(CC)C[CH](O)C1=C2C=CC(=CC2=NC(=C1)C3=CC=CC=C3)Cl,3,1,5,6
4335 CCN(CC)C[CH](O)C1=C2C=C(OC)C=CC2=NC(=C1)C3=CC=C(Cl)C=C3,4,1,6,7
4336 O[CH](CNCC1=CC=CC=C1)C2=C3C=CC=CC3=NC(=C2)C4=CC=C(Cl)C=C4,3,2,5,6
4337 O[CH](CNCCC1=CC=CC=C1)C2=C3C=CC=CC3=NC(=C2)C4=CC=C(Cl)C=C4,3,2,5,7
4338 CCCCN(CCCC)C[CH](O)C1=C2C=CC(=CC2=NC(=C1)C3=CC=C(F)C=C3)Cl,4,1,6,10
4339 ClC1=CC=C(NC(=O)OCC#C)C=C1,3,1,4,4
4340 CC(C)=NOC(=O)NC1=C(Cl)C=CC(=C1)Cl,4,1,6,4
4341 CC(C)OC[CH](CCl)OC(=O)NC1=CC=CC=C1,4,1,6,8
4342 CN1CCCC(C1)OC(C2=CC=CC=C2)C3=CC=C(Cl)C=C3.OC(=O)C=CC(O)=O,4,2,7,6
4343 ClC1=CC(=CC(=C1)Cl)Cl,0,0,3,0
4344 CC(C)OCCOCCO,3,1,3,6
4345 CC(=O)CC(=O)OCC1=CC=CC=C1,3,0,3,5
4346 CC[CH](C)[CH]1CC[CH](O)C[CH]1C,1,1,5,2
4348 CC[CH](C)[CH]1CCCC[CH]1O,1,1,4,2
4350 O=C(CCC1=CC=CC=C1)CCC2=CC=CC=C2,1,0,1,6
4351 CCOC(=O)[CH](C)OC(=O)C1=C(C=CC=C1)C(=O)O[CH](C)C(=O)OCC,8,0,10,12
4352 CC(C)COC(=O)COC(=O)OCCOCCOC(=O)OCC(=O)OCC(C)C,11,0,11,20
4354 CCC(CC)COC(=O)[CH](C)OC(=O)OCCOCCOC(=O)O[CH](C)C(=O)OCC(CC)CC,11,0,13,24
4356 BrC1=CC=C(C=C1)C=CC2=NC3=C(C=CC=C3)C=C2,1,0,2,2
4357 NC1=NC(=NC(=N1)CC2=CC=CC=C2)N,5,2,5,2
4358 CC(C)NC(=N)C(=N)NC(C)C,2,4,4,5
4360 CCN(CC)CCCCNC1=CC=C(Cl)C=C1,2,1,3,8
4361 S=C(SC1=NC2=CC=CC=C2N1)SC3=NC4=CC=CC=C4N3,7,2,7,4
4362 CCN(CC)CCCC(C)NC1=C2N=CC=CC2=CC(=C1)F.OC(=O)CC(O)(CC(O)=O)C(O)=O,8,5,11,13
4365 CC1=C(C(=NC(=N1)N)C)C2=CC=CC=C2,3,1,3,1
4367 C1CCC2(CC1)N=C(C3=CC=CC=C3)C(=N2)C4=CC=CC=C4,2,0,2,2
4371 NC1=NC(=NC(=N1)N(CC=C)CC=C)N,6,2,6,5
4375 NC(=N)NC1=CC=C(CC2=CC=C(NC(N)=N)C=C2)C=C1.OS(O)(=O)=O,4,8,11,6
4376 CC(C)C1=NC(=NC(=N1)N)N,5,2,5,1
4378 CNC1=NC(=NC(=N1)NC)C2=CC=CC=C2,5,2,5,3
4379 CC(=C)CN(CC(C)=C)C1=NC(=NC(=N1)N)N,6,2,6,5
4380 NC1=NC(=NC(=N1)C2=C(C=CC=C2)C3=NC(=NC(=N3)N)N)N,10,4,10,2
4382 CC1=CC2=CC=CC=C2N1C=CC3=[N+](C)C4=C(C=CC=C4)C3(C)C,1,0,2,2
4383 CN(CCCl)C1=CC=C(C=C1)C=CC2=[N+](C)C3=C(C=CC=C3)C2(C)C,1,0,3,5
4384 CCN(CCCl)C1=CC(=C(C=C1)C=CC2=[N+](C)C3=C(C=CC=C3)C2(C)C)C,1,0,3,6
4385 CN1C2=C(C=CC=C2)C(=C1C3=CC=CC=C3)C=CC4=[N+](C)C5=CC=CC=C5C4(C)C,1,0,2,3
4386 CC[CH](C)NC1=CC=C(C=C1)C2=CC=C(N[CH](C)CC)C=C2,2,2,4,7
4388 CCN(CC)C1=NC(=C2N=CNC2=N1)N(CC)CC,6,1,6,6
4390 CC[N+]1=C(C=CC=C1)N(CCCCCCCCCCN(C2=CC=CC=N2)C3=CC=CC=[N+]3CC)C4=CC=CC=N4,4,0,6,17
4391 NC1=NC(=NC(=N1)N)CCC(CCC2=NC(=NC(=N2)N)N)(C#N)C3=CC=CC=C3,11,4,11,7
4392 CC(=NNC(N)=O)C1=CC=C(Cl)S1,4,2,6,3
4393 CC1=NN(C(=C1N=O)C)C2=CC=C(Cl)C=C2,4,0,5,2
4394 OC(=O)CSC1=NC2=CC=CC=C2S1,4,1,5,3
4395 C[C]1(NC(=O)NC1=O)C2=CC=C(Cl)C=C2,3,2,5,1
4397 CCOC(=O)C(=O)NC1=CC=C(Cl)C=C1,4,1,5,5
4398 [O-][N+](=O)C1=CC(=CC=C1Cl)S(=O)(=O)C2=CC=C(Cl)C(=C2)[N+]([O-])=O,6,0,11,4
4400 ClC1=C(Cl)C=C(C=C1)C(=O)NC2=C(Cl)C=CC=C2,2,1,5,3
4401 ClC1=CC(=C(C=C1)C(=O)NCC2=CC=CC=C2)Cl,2,1,4,4
4402 CC(C)NC(=O)C1=C(Cl)C=CC=C1,2,1,3,3
4403 CC(C)CNC(=O)C1=C(Cl)C=CC=C1,2,1,3,4
4405 NS(=O)(=O)C1=CC=C(NC(=O)C(=O)[CH](O)[CH](O)[CH](O)CO)C=C1,9,6,14,8
4406 CC(=O)CC(C)(C)NC(=S)NC1=CC=CC=C1,4,2,4,6
4407 BrC1=CC=CS1,1,0,2,0
4408 CC=C1SC(=S)NC1=O,3,1,4,0
4410 ClC1=CC=C(C=C1)C(=O)C(CCCC#N)(CCCC#N)CCC#N,4,0,5,10
4411 NC1=CC(=CC2=CC(=CC(=C12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O,7,4,13,3
4412 COC1=CC=C(NC2=NC3=CC=CC=C3S2)C=C1,4,1,4,3
4413 ClN1C(=O)N(Cl)C2(N(Cl)C(=O)N(Cl)C12C3=CC=CC=C3)C4=CC=CC=C4,6,0,10,2
4414 CCN(CC)N=NC1=CC=C(C=C1)S(N)(=O)=O,5,1,7,5
4417 OC(=O)C1=CC(=NC(=C1)Cl)Cl,2,1,5,1
4418 CC(C)(SCC1=CC=CC=C1)[CH](NC(=O)C2=CC=CC=C2)C(O)=O,4,2,6,8
4419 [O-][N+](=O)C1=CC=C(Cl)N=C1,3,0,5,1
4420 NC(=S)NC1=C(O)C=CC=C1,3,3,4,2
4421 CC1=CC(=CC=C1O)SC#N,3,1,3,1
4422 OC1=C2C=CC(=CC2=NC=C1[N+]([O-])=O)Cl,4,1,6,1
4426 OC1=CC=C(C=C1)C=NNC2=NC3=CC=C(C=C3S2)[N+]([O-])=O,7,2,8,4
4427 CC(NC1=CC=C(C)C=C1)=NNC2=NC3=CC=CC=C3S2,5,2,5,4
4432 CC(C)(C)CC(C)(C)C1=CC=C(OCCSC(N)=N)C=C1,2,2,4,8
4433 [O-][N+]1=CC=CC=C1S,2,1,3,0
4435 CCS(=O)(=O)C1=CC=C(C=C1)C=NNC2=NC3=CC=CC=C3O2,6,1,7,5
4436 CCCCCCCCCCCC[N+]1=CC2=C(C=CC=C2)C=C1.CC3=CC=C(C=C3)S([O-])(=O)=O,3,0,5,12
4437 CCCCCCCCCCCC[N+]1=CC=C(C)C=C1.CC2=CC=C(C=C2)S([O-])(=O)=O,3,0,5,12
4438 BrC1=CC=C(Br)S1,1,0,3,0
4441 [O-][N+](=O)C1=CC=C(C=C1)C(=O)NN=CC2=C(Cl)C=CC=C2,5,1,7,5
4442 NNC(=O)C1=C(SSC2=C(C=CC=C2)C(=O)NN)C=CC=C1,8,4,8,7
4443 ClC1=CC(=C(C=C1)C=NNC(=O)C2=C(SSC3=C(C=CC=C3)C(=O)NN=CC4=C(Cl)C=C(Cl)C=C4)C=CC=C2)Cl,8,2,12,11
4444 CCCCCCCCCCCC[N+](C)(C)C.[O-]S(=O)(=O)C1=CC=CC=C1,3,0,5,12
4445 CCCCCCCCCCCC[N+](C)(C)C.[O-]S(=O)(=O)C1=CC=C(Cl)C=C1,3,0,6,12
4446 CCCCCCCCCCCC[N+](C)(C)C.[O-][N+](=O)C1=CC=CC(=C1)S([O-])(=O)=O,5,0,8,13
4447 CCCCCCCCCCCC[N+](C)(C)C.CC1=CC=C(C=C1)S([O-])(=O)=O,3,0,5,12
4448 CCC[CH]1CC=CC=CC=CC=C[CH](C[CH](O)[CH]([CH](O)CC(=O)C[CH](O)CCCC(=O)C[CH](O)[CH](CC)C(=O)O1)C(O)=O)…
4449 NC1=NC(=NC(=N1)C2=CC=CC=C2)NC(O)C(Cl)(Cl)Cl.OC(NC3=NC(=NC(=N3)NC(O)C(Cl)(Cl)Cl)C4=CC=CC=C4)C(Cl)(Cl…
4450 O=C(C1=CC=CS1)C2=CC=CC=C2,2,0,2,2
4451 O=C(C[CH](C#N)C1=CC=CC=C1)C2=CC=CC=C2,2,0,3,4
4452 NC1=CC=CC(=C1)S(O)(=O)=O,3,2,5,1
4453 CC(C)(O)C(O)=O,2,2,3,1
4454 ClS(=O)(=O)C1=CC=C(Br)C=C1,2,0,5,1
4455 CC1=CC=C(C)N1,1,1,1,0
4457 [O-][N+](=O)CC(=O)C1=CC=CC=C1,3,0,4,3
4458 CCOC(=O)CC1=CC=CN1,3,1,3,4
4459 CC(C)(C)C1=CC=CN1,1,1,1,1
4460 I[CH](CS(=O)(=O)C1=CC=CC=C1)C#N,3,0,6,3
4461 ClC[CH](Br)CS(=O)(=O)C1=CC=CC=C1,2,0,6,4
4463 CCC(=O)[CH](I)CS(=O)(=O)C1=CC=CC=C1,3,0,6,5
4464 [O-][N+](=O)C1=CC(=C2C(=O)C3=CC=CC=C3OC2=C1)[N+]([O-])=O,6,0,8,2
4465 OC1=C(Br)C=C(C=C1)C(=O)C2=CC(=C(O)C=C2)Br,3,2,5,2
4466 NC1=C(Br)C=C(C=C1)C(=O)C2=CC(=C(N)C=C2)Br,3,2,5,2
4467 CCCCCC(Cl)(CC)CCCCC,0,0,1,9
4468 FC(F)(F)C1=CC(=CC=C1)N=NC2=CC(=CC=C2)C(F)(F)F,8,0,8,4
4469 O=S(=O)(C=CC1=CC=CC=C1)C2=CC=CC=C2,2,0,3,3
4470 I[CH](CS(=O)(=O)C1=CC=CC=C1)C2=CC=CC=C2,2,0,5,4
4471 O=C(C=CC1=CC=CC=C1)C2=CC=CC=C2,1,0,1,3
4472 BrC(CS(=O)(=O)C1=CC=CC=C1)CS(=O)(=O)C2=CC=CC=C2,4,0,7,6
4473 CCN(C(=S)NC1=CC=CC=C1)C2=CC=CC=C2,3,1,3,5
4475 C1=CC=C(C=C1)C2=CN=C(C=N2)C3=CC=CC=C3,2,0,2,2
4476 O=C(OC1=C2C=CC=CC2=CC=C1)C3=CC=CC=C3,2,0,2,3
4477 O=C(C1=CC=CC=C1)C(=CC2=CC=CC=C2)C(=O)C3=CC=CC=C3,2,0,2,5
4478 CC(=O)OC(C)=O.NC=N,3,2,5,2
4481 CC(=O)O[CH]1CC1(Br)Br,2,0,5,2
4484 CCC(Br)(CC)C(O)=O,1,1,3,3
4485 CC(C)(C)CC(O)=O,1,1,2,2
4486 OC(=O)C1=C(Cl)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O,5,1,9,3
4487 OC(=O)C1=C(I)C(=CC=C1)[N+]([O-])=O,3,1,6,2
4488 NC1=CC=CC(=C1)C(F)(F)F,4,1,4,1
4489 COS(=O)(=O)C1=CC=C(Br)C=C1,3,0,5,2
4491 CCOC(=O)[C](C)(Br)CC,2,0,3,4
4492 CC(CC(C)(C)C)=NO,2,1,2,2
4493 BrC(Br)CS(=O)(=O)C1=CC=CC=C1,2,0,5,3
4494 [O-][N+](=O)C[CH](N=O)C1=CC=CC=C1,4,0,6,4
4497 CC(C)(C)SC(C)(C)C,1,0,1,2
4498 CC(=O)OCC1=CC=CC=C1,2,0,2,3
4501 C[C](I)(CS(=O)(=O)C1=CC=CC=C1)C#N,3,0,5,3
4502 CC(=O)N(CC(O)=O)C1=CC=CC=C1,3,1,4,4
4503 O=C1OC(=O)[CH]2[CH]3CC[CH](C=C3)[CH]12,3,0,7,0
4504 C[CH](Br)[CH](C)S(=O)(=O)C1=CC=CC=C1,2,0,6,3
4505 CC(C)(Br)CS(=O)(=O)C1=CC=CC=C1,2,0,4,3
4506 CC1(C)[CH]2CC[C]1(C)C(=O)OC2=O,3,0,4,0
4508 CC(=O)OC[CH](Br)CS(=O)(=O)C1=CC=CC=C1,4,0,7,6
4509 CC[C](C)(O)C1=CC=C(C)C=C1,1,1,1,2
4510 CCO1=O=C1C2=CC=C(O2)C(C)(C)C,1,0,3,3
4511 COC(=O)[CH]1CC[C](C)(C(N)=O)C1(C)C,3,1,5,3
4513 [O-][N+](=O)C1=CC=C(SSC2=CC=C(C=C2)[N+]([O-])=O)C=C1,6,0,8,5
4514 I[CH]1CCCC[CH]1S(=O)(=O)C2=CC=CC=C2,2,0,6,2
4515 S(C1=CC=CC=C1)C2=CC=CC=C2,1,0,1,2
4517 CC1=CC=C(OS(=O)(=O)C2=CC=CC=C2)C=C1,3,0,4,3
4519 O=C1O[CH](C2=CC=CC=C2)C3=C1C=CC=C3,2,0,3,1
4520 [O-][N+](=O)C[CH](NC1=CC=CC=C1)C2=CC=CC=C2,3,1,5,5
4521 OCC(C1=CC=CC=C1)C2=CC=CC=C2,1,1,1,3
4522 CC1=CC(=C(C)C=C1)S(=O)(=O)C2=CC=CC=C2,2,0,3,2
4523 CCCCCC[CH](Cl)CS(=O)(=O)C1=CC=CC=C1,2,0,5,8
4524 O=C(CC1=CC=CC=C1)CC2=CC=CC=C2,1,0,1,4
4525 CC1=CC=C(CC2=C(C=CC=C2)C(O)=O)C=C1,1,1,2,3
4526 COC1=CC=C(CC2=C(C=CC=C2)C(O)=O)C=C1,2,1,3,4
4527 CC(=O)NC1=CC=C(C=C1)S(=O)C2=CC=C(NC(C)=O)C=C2,5,2,6,6
4528 CC(=O)NC1=CC(=C(SC2=C(O)C=C(NC(C)=O)C=C2)C=C1)O,7,4,7,6
4529 OC1=C(C=CC(=O)C=CC2=C(O)C=CC(=C2)Br)C=C(Br)C=C1,3,2,5,4
4530 OC1=CC=C(C=C1O)[CH]2[CH]3COC(=O)[CH]3CC4=CC(=C(O)C=C24)O,6,4,9,1
4531 CCCCCCCCCCCCC1=CC=CC=C1,0,0,0,11
4532 C[Si]1(C)CCC(=O)CC[Si](C)(C)O[Si](C)(C)CCC(=O)CC[Si](C)(C)O1,4,0,8,0
4533 COC1=C(O)C=C2[CH]([CH]3COC(=O)[CH]3CC2=C1)C4=CC=C(O)C(=C4)OC,6,2,9,3
4534 COC1=C(O)C=C2[CH]([CH]3COC(=O)[CH]3CC2=C1)C4=CC=C(O)C(=C4)OC,6,2,9,3
4535 COC1=CC=C(C=C1OC)[CH]2[CH]3COC(=O)[CH]3CC4=C2C=C(OC)C(=C4)OC,6,0,9,5
4536 COC1=CC=C(C=C1OC)[CH]2[CH]3COC(=O)[CH]3CC4=C2C=C(OC)C(=C4)OC,6,0,9,5
4537 CC(=O)OC1=CC=C(C=C1OC(C)=O)[CH]2[CH]3COC(=O)[CH]3CC4=C2C=C(OC(C)=O)C(=C4)OC(C)=O,10,0,13,9
4538 COC1=C(O)C=CC(=C1)CCCO,3,2,3,4
4543 CC(C)(O)C(Cl)(Cl)Cl,1,1,4,1
4544 CC[CH](Br)C(N)=O,1,1,4,2
4546 OC(=O)C1=CC=C(O1)S(O)(=O)=O,4,2,7,2
4547 NC(=O)C1=CC=C(O1)S(N)(=O)=O,4,2,7,2
4548 CC[CH](Br)[CH](C)Br,0,0,4,2
4549 CC(C)[CH](O)C=O,2,1,3,2
4550 CC(C)(C)C[Hg]Cl,0,0,2,2
4551 CC(C)(C)NC(N)=O,2,2,3,2
4552 CCC(N)CC,1,1,1,2
4554 CCC(Br)(CC)C(N)=O,1,1,3,3
4555 CC(C)(C)COC(S)=S,2,1,3,3
4556 [O-][N+](=O)C1=CC=C(CBr)C=C1,2,0,4,2
4557 CC1=C(Cl)C=CC(=C1)S(Cl)(=O)=O,2,0,5,1
4558 CC1=C(O)C=CC(=C1)S(O)(=O)=O,3,2,5,1
4559 CC(C)(C)C[CH](Br)CBr,0,0,3,3
4560 OC(=O)CC1=C(Cl)C=CC=C1,1,1,3,2
4561 OC(=O)CC1=CC=C(I)C=C1,1,1,3,2
4562 CC(C)(C)CC[CH](Br)CBr,0,0,3,4
4563 OCNC(=O)CC1=CC=CC=C1,3,2,3,4
4565 ClC1=CC=CC2=C(C=CC=C12)S(Cl)(=O)=O,2,0,5,1
4566 CC1=CC2=C(C=CC=C2)C=N1,1,0,1,0
4567 CC(C)(Br)C(=O)NC1=CC=CC=C1,2,1,3,3
4568 CC(C)OC(=S)NC1=CC=CC=C1,3,1,3,4
4569 CC(C)(C)COS(=O)OCC(C)(C)C,3,0,4,6
4570 OC(=O)C1=C(N=C(N1)C2=CC=CC=C2)C(O)=O,4,3,6,3
4571 OC(=O)C1=C(N=C(N1)N=NC2=CC=C(C=C2)S(O)(=O)=O)C(O)=O,8,4,12,5
4572 CC1=CC=C2C=CC=CC2=[N+]1C,0,0,1,0
4573 CC[CH](Br)C(=O)NC1=C(C)C=CC=C1,2,1,4,4
4574 CC(C)C(C#N)(C(C)C)C(C)C,1,0,1,3
4575 CC(C)(C)CC(N)CC(C)(C)C,1,1,1,4
4576 NC1=CC=C(OC2=CC=CC=C2)C=C1,2,1,2,2
4578 OC1=C(C=C(Br)C=C1)C(=O)C2=C(O)C=CC(=C2)Br,3,2,5,2
4579 O=C(NC1CCCCC1)C2=CC=CC=C2,2,1,2,3
4580 BrC1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O,2,0,3,0
4581 ClS(=O)(=O)C1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O,4,0,6,1
4582 CCOC(=O)C1=C2C=CC=CC2=CC=C1OC,3,0,3,4
4585 CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C)C=C(C)C=C2,3,1,4,3
4586 CCCCCCCCOC(=O)C1=C(C=CC=C1)C(O)=O,3,1,4,10
4588 OC(C(=O)C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,2,1,2,4
4590 CC1=CC=C(C=C1)C(Cl)(C2=CC=C(C)C=C2)C3=CC=C(C)C=C3,0,0,1,3
4591 CC(=C)[CH]1CC[C]2(CO)CC[C]3(C)[CH](CC[CH]4[C]5(C)CC[CH](O)C(C)(C)[CH]5CC[C]34C)[CH]12,2,2,8,2
4595 CC(C)(C)O,1,1,1,0
4596 ClC1=CC=CC=N1,1,0,2,0
4597 CC1=[O+][Al]23([O+]=C(C)C1)([O+]=C(C)CC(=[O+]2)C)[O+]=C(C)CC(=[O+]3)C,0,0,7,0
4598 CC1=[O+][Be]2([O+]=C(C)C1)[O+]=C(C)CC(=[O+]2)C,0,0,5,0
4599 CC1=[O+][Co]2([O+]=C(C)C1)[O+]=C(C)CC(=[O+]2)C,0,0,5,0
4600 CC1=[O+][Co]23([O+]=C(C)C1)([O+]=C(C)CC(=[O+]2)C)[O+]=C(C)CC(=[O+]3)C,0,0,7,0
4601 CC1=[O+][Cr]23([O+]=C(C)C1)([O+]=C(C)CC(=[O+]2)C)[O+]=C(C)CC(=[O+]3)C,0,0,7,0
4602 CC1=[O+][Mg]2([O+]=C(C)C1)[O+]=C(C)CC(=[O+]2)C,0,0,5,0
4603 CC1=[O+][Mn]2([O+]=C(C)C1)[O+]=C(C)CC(=[O+]2)C,0,0,5,0
4604 CC1=[O+][Ni]2([O+]=C(C)C1)[O+]=C(C)CC(=[O+]2)C,0,0,5,0
4605 CC1=[O+][Th]234([O+]=C(C)C1)([O+]=C(C)CC(=[O+]2)C)([O+]=C(C)CC(=[O+]3)C)[O+]=C(C)CC(=[O+]4)C,0,0,9,0
4606 CC1=[O+][V]2(=O)([O+]=C(C)C1)[O+]=C(C)CC(=[O+]2)C,1,0,6,0
4607 CC1=[O+][Zr]234([O+]=C(C)C1)([O+]=C(C)CC(=[O+]2)C)([O+]=C(C)CC(=[O+]3)C)[O+]=C(C)CC(=[O+]4)C,0,0,9,0
4609 FC1=CC=C(I)C=C1,1,0,2,0
4610 NC1=C(O)C=CC(=C1)[As](Cl)Cl,2,2,5,1
4611 NC1=CC(=CC=C1O)[N+]([O-])=O,4,2,5,1
4612 CC(=O)C1=CC=CO1,2,0,2,1
4613 NC1=C(O)C=CC=C1O,3,3,3,0
4616 OC1=CC=C(SC#N)C=C1O,4,2,4,1
4617 N=C1NC2=CC=CC=C2S1,2,2,3,0
4618 OC(=O)C=CC1=CC=CO1,2,1,3,2
4619 COC1=CC=C(F)C=C1,2,0,2,1
4620 NC(=S)C1=NC(=CC=C1)C(N)=S,3,2,5,2
4621 NC(=O)C=CC1=CC=CO1,2,1,3,2
4624 COC(=O)CC(=O)CC(=O)OC,5,0,5,6
4625 CC(=O)OCC[N+](C)(C)C,2,0,3,4
4626 CC1=C(SC#N)C=CC(=C1)O,3,1,3,1
4627 OC(=O)C(=C)CC(=O)OCC=C,3,1,4,6
4628 OC(=O)COC1=CC=C(OCC(O)=O)C=C1,4,2,6,6
4629 ClC1=CC2=C(C=C1)N=CC=C2,1,0,2,0
4630 ClC(=O)C=CC1=CC=CC=C1,1,0,2,2
4631 [O-][N+](=O)C1=CC=C(NC(=O)CC(=O)C2=CC=CC=C2)C=C1,5,1,6,6
4632 CCOC(=O)C1=C(C=CC=C1)[N+]([O-])=O,4,0,5,4
4633 CCOC(=O)C=CC1=CC=CO1,3,0,3,4
4634 COC1=CC=C(NC(C)=O)C=C1,3,1,3,3
4635 CCOC(=O)C1=CC=C(N)C=C1,3,1,3,3
4636 CC(=O)OCC(CBr)(CBr)COC(C)=O,4,0,6,8
4637 FC1=C2C=CC=CC2=CC=C1,1,0,1,0
4638 CC1=NN(C(=O)C1)C2=C(Cl)C=CC(=C2)S(O)(=O)=O,5,1,8,2
4639 CC(C=CC1=CC=CC=C1)=NO,2,1,2,2
4640 CCCCCC1=CC=CC=N1,1,0,1,4
4641 CCCCCC1=CC=NC=C1,1,0,1,4
4642 CCOC(=O)C(CC)(C(C)C)C(=O)OCC,4,0,4,8
4643 OC1=C2C=CC=CC2=C(SC#N)C=C1,3,1,3,1
4644 CCOC(=O)C=CC1=CC=C(C=C1)[N+]([O-])=O,4,0,5,5
4645 CC(C)C1=CC(=C(C)C=C1O)SC#N,3,1,3,2
4646 C=CCOC(=O)CC(=C)C(=O)OCC=C,4,0,4,9
4647 CCCN(C(C)=O)C1=CC=CC=C1,2,0,2,4
4648 CCC(C)(C)C1=CC=C(N)C=C1,1,1,1,2
4649 [O-][N+](=O)C1=CC2=C(C=C1)N(N=O)C3=CC=CC=C23,5,0,6,2
4650 NC1=CC=C(C=C1[N+]([O-])=O)C2=CC=CC=C2,3,1,4,2
4651 NC1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(O)(=O)=O,5,2,7,3
4652 CC1=NC(=CC=C1)C2=CC=CC(=N2)C,2,0,2,1
4653 NC1=CC=C(NC2=C(C=C(N)C=C2)S(O)(=O)=O)C=C1,5,4,7,3
4654 OC1=C(Br)C=C(C=C1)C(=O)C2=C(O)C=CC(=C2)Br,3,2,5,2
4655 C(C1=CC=CC=C1)C2=CC=CC=C2,0,0,0,2
4656 NC1=CC=C(CC2=CC=C(N)C=C2)C=C1,2,2,2,2
4657 CC(=O)NC1=CC=C(C=C1[N+]([O-])=O)C2=CC=CC=C2,4,1,5,4
4658 CC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2,2,1,2,3
4660 O=C(CC#N)C1=CC=CC=C1,2,0,2,2
4661 CC(C)C1=CC2=C(C)C=CC2=C(C)C=C1,0,0,0,1
4662 COC1=C(C=C(Br)C=C1)C(C2=C(OC)C=CC(=C2)Br)C(Cl)(Cl)Cl,2,0,7,5
4663 CC(=NC1=CC=CC=C1)C(C)=NC2=CC=CC=C2,2,0,2,3
4664 CC(=O)NC1=CC=C(C=C1)C2=CC=C(NC(C)=O)C=C2,4,2,4,5
4665 CC(=O)NC1=CC(=C(C=C1)C(=O)C2=C(C=C(NC(C)=O)C=C2)[N+]([O-])=O)[N+]([O-])=O,9,2,11,8
4666 CC(=O)OC1=C2C=CC=CC2=C(OC(C)=O)C3=C1C=CC=C3,4,0,4,4
4667 CCCCCOC(=O)C1=C(C=CC=C1)C(=O)OCCCCC,4,0,4,12
4668 COC1=CC=CC(=C1)C=CC(=O)C=CC=CC2=CC=CC=C2,2,0,2,6
4669 OCC1=CC(=C2C(=O)C3=CC=CC=C3C(=O)C2=C1)OC[CH](O)[CH](O)[CH](O)C=O,8,4,11,7
4670 CC(C)=C(OC(=O)C1=CC=CC=C1)[C](C)(CC(C)(C)C)C(C)(C)C,2,0,2,7
4671 COC1=CC(=C(OC)C=C1C2(C)CCCCC2)C3(C)CCCCC3,2,0,2,4
4672 S1C2=C(C3=CC=CC4=C3C2=CC=C4)C5=C1C6=C7C(=CC=C6)C=CC=C57,1,0,1,0
4673 CC(=O)OC1=CC2=C(C=C1)C3(OC(=O)C4=C3C=CC=C4)C5=C(O2)C=C(OC(C)=O)C=C5,7,0,7,4
4674 CCCCC[CH](Br)[CH](Br)C[CH](Br)[CH](Br)CCCCCCCC(=O)C1=CC=C2C=CC=CC2=C1O,2,1,10,17
4676 CC(=O)NC1=NN=CS1,5,1,5,2
4685 NC1=C(S)C=CC=C1,2,2,2,0
4686 NC1=CC(=C(N)C=C1)N,3,3,3,0
4688 OC(=O)C1=C(O)C=CC(=C1)S(O)(=O)=O,4,3,7,2
4689 S=C1NN(C(=S)S1)C2=CC=CC=C2,5,1,5,1
4691 CCCC[CH](CC)COS(O)(=O)=O,3,1,6,7
4692 O=C1CSC(=O)N1C2=CC=CC=C2,4,0,4,1
4693 C=CCOC1=CC=CC=C1,1,0,1,3
4694 C[CH]1SC(=S)N(C1=O)C2=CC=C(Cl)C=C2,4,0,6,1
4695 ON(N=O)C1=C2C=CC=CC2=CC=C1,4,1,4,2
4696 SC1=CC2=C(C=CC=C2)C=C1,1,1,1,0
4697 NC1=C2C=CC=CC2=C(C=C1)S(O)(=O)=O,3,2,5,1
4698 CC1=NN(C2=CC=CC=C2)C(=O)[CH]1O,4,1,5,1
4699 CC1=NN(C(=O)C1)C2=CC=C(C=C2)S(O)(=O)=O,5,1,7,2
4700 NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=N2,5,2,6,3
4701 [O-][N+](=O)C1=C(NC2=CC=CC=C2)C=CC=C1,3,1,4,3
4702 OC(=O)CCN(CCC(O)=O)S(=O)(=O)C1=CC=CC=C1,5,2,8,8
4703 O=P(OC1=CC=CC=C1)(OC2=CC=CC=C2)N=C=S,5,0,6,5
4704 OS(=O)(=O)C1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O,4,1,6,1
4705 S=C1SC2=C(C=CC=C2)N1C=NC3=CC=CC=C3,4,0,4,2
4706 CC1=C(NC(=S)NC2=C(O)C=CC=C2)C=CC=C1,4,3,4,4
4707 OC(=O)C1=NN(C2=CC=C(C=C2)S(O)(=O)=O)C(=O)[CH]1N=NC3=CC=C(C=C3)S(O)(=O)=O,10,3,16,6
4708 CCCCOOC(=O)C1=C(C=CC=C1)C(=O)OOCCCC,6,0,6,12
4709 OC1=CC(=C(O)C=C1)P(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4,2,2,3,4
4717 O=NC1=CC=C(C=C1)N=O,4,0,4,2
4718 [O-][N+](=O)O[Hg]C1=CC=CC=C1,3,0,5,3
4719 O[Hg]C1=CC=CC=C1,1,1,2,1
4720 ON=C1C=CC(C=C1)=NO,4,2,4,0
4721 O1N(N=[O+][Ni]12ON(N=[O+]2)C3=CC=CC=C3)C4=CC=CC=C4,6,0,9,2
4722 NC1=CC(=CC=C1)N,2,2,2,0
4723 NC1=CC=C(N)C=C1,2,2,2,0
4724 CCOC(=O)C=CC,2,0,2,3
4730 CC(=O)OC1=C(Cl)C=C(Cl)C(=C1)Cl,2,0,5,2
4733 CCCC=C(CC)C=O,1,0,1,4
4737 CC1=CC=C(C=C1N=C=O)N=C=O,4,0,4,2
4738 OC(=O)C=CC1=C(Cl)C=CC=C1,1,1,3,2
4739 CCC1=C(SC#N)C=CC(=C1)O,3,1,3,2
4740 CC[Hg]1OC(=O)C2=C(S1)C=CC=C2,3,0,4,1
4741 CC(=O)OC1=CC(=CC=C1)C,2,0,2,2
4742 CC(=O)OCC(COC(C)=O)OC(C)=O,6,0,6,8
4745 C=CCOC(=O)C=CC(=O)OCC=C,4,0,4,8
4746 OC1=CC=C(C=C1)N2CCOCC2,3,1,3,1
4748 CC(C)(C)C1=CC=C(C=C1)C(O)=O,1,1,2,2
4749 CCCC[CH](CC)COC(=O)C=C,2,0,3,8
4751 CC(=C)CCC(C)=C[CH]1CC(=O)OC1=O,3,0,4,4
4752 CCOC(=O)CC(CC(=O)OCC)C(=O)OCC,6,0,6,11
4753 OC1=CC=CC(=C1)OC(=O)C2=CC=CC=C2,3,1,3,3
4754 CC1=CC=C(C=N)C=C1,0,1,1,1
4755 C1CCC(CC1)NSC2=NC3=C(S2)C=CC=C3,4,1,4,3
4756 [O-][N+](=O)C1=CC(=C(NN=C2C(=O)NC3=C2C=CC=C3)C=C1)[N+]([O-])=O,8,2,10,4
4757 C(NCC1=CC=CC=C1)C2=CC=CC=C2,1,1,1,4
4758 CC1=CC=C(C=C1N2C(=O)N(C2=O)C3=CC(=CC=C3C)N=C=O)N=C=O,8,0,8,4
4762 O=C(O[Hg]C1=CC=CC=C1)C2=C(C=CC=C2)C(=O)O[Hg]C3=CC=CC=C3,4,0,6,8
4763 CCCCCCOC(=O)C1=C(C=CC=C1)C(=O)OCCCCCC,4,0,4,14
4764 CCCCCC[CH](CC=CCCCCCCCC(=O)OC)OC(C)=O,4,0,5,18
4765 CCCCCC[CH](O)CC=CCCCCCCCC(=O)OCCOCCO,5,2,6,21
4767 CCCCCC[CH](O)CC=CCCCCCCCC(=O)OCCCOC(=O)CCCCCCCC=CC[CH](O)CCCCCC,6,2,8,36
4768 CC(C)(C)C1CCC(O)(CC1)C#C,1,1,1,1
4770 CC1=C(NC(=N)NC2=C(C)C=CC=C2)C=CC=C1.OC3=C(OB4OC5=CC=CC=C5O4)C=CC=C3,6,4,8,6
4771 CCOCCOC(=O)C1=C(C=CC=C1)C(=O)OCCOCC,6,0,6,12
4772 O=C(NCSC1=NC2=CC=CC=C2S1)NCSC3=NC4=CC=CC=C4S3,9,2,9,8
4773 CC(C)C1=CC[CH]2C(=C1)CC[CH]3[C]2(C)CCC[C]3(C)C(O)=O,1,1,4,2
4774 CC(C)C1=CCC2C(=C1)CCC3C2(C)CCCC3(C)C(O)=O.CC(C)(N)CO,3,3,4,3
4775 CC(C)(C)OOC(=O)C=CC(=O)OOC(C)(C)C,6,0,6,8
4776 CCOC(=O)COC(=O)C1=C(C=CC=C1)C(=O)OC,6,0,6,8
4779 CCCCOCCOC(=O)C1=C(C=CC=C1)C(=O)OCCOCCCC,6,0,6,16
4780 CCCCCCCCCCCCCCCCCC(O)=O.CC(O)CO,3,3,4,17
4782 CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.F[P](F)(F)(F)(F)F,6,0,8,17
4788 CC(C)S(O)(=O)=O,2,1,4,1
4790 CC(=O)C=C,1,0,1,1
4794 CCN(CC)C(S)=S,2,1,3,3
4798 NC1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O,6,2,8,2
4799 OC(=O)C1=CC=C(C=C1)S(O)(=O)=O,3,2,6,2
4800 OS(=O)(=O)C1=CC=CC(=C1)S(O)(=O)=O,4,2,8,2
4801 CC(C)CCOC(S)=S,2,1,3,4
4804 O=C1NS(=O)(=O)C2=CC=CC=C12,3,1,5,0
4805 OS(=O)(=O)C1=C(C=O)C=CC=C1,3,1,5,2
4806 CC1=C(Cl)C=CC(=C1)S(O)(=O)=O,2,1,5,1
4808 CC1=CC=C(C=C1)[S](O)=O,1,1,3,1
4809 CC(=O)OC[CH]1CCCO1,3,0,4,3
4812 CCOC1=CC(=CC=C1)O,2,1,2,2
4814 CC(C)OC(=O)C(=O)OC(C)C,4,0,4,5
4816 CC(=O)N=CC1=C(O)C=CC=C1,3,1,3,2
4817 OC(=O)CNC(=S)NC1=CC=CC=C1,4,3,5,5
4818 CC1=CC(=O)CC(C)(C)C1,1,0,1,0
4819 OC(=O)C1=NC2=C(C=CC=C2)C=C1,2,1,3,1
4820 OC1=C2C(=CC(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O)O,6,4,10,2
4821 CC=CC1=CC2=C(OCO2)C=C1,2,0,2,1
4822 CC(=O)OC1=CC(=CC=C1)OC(C)=O,4,0,4,4
4823 CC(C)C1=CC=C(C=O)C=C1,1,0,1,2
4824 CCC[CH](O)C1=CC=CC=C1,1,1,2,3
4825 CCOC1=CC(=CC=C1)OCC,2,0,2,4
4826 CCCOC(=O)C=CC(=O)OCCC,4,0,4,8
4827 OC(=O)CCC(=O)OCC1=CC=CC=C1,3,1,4,6
4828 O=C(OC[CH]1CCCO1)C2=CC=CC=C2,3,0,4,4
4829 CN(C)C1=CC=C(CC2=CC=C(C=C2)N(C)C)C=C1,2,0,2,4
4832 OC(=O)C1=CC(=CC=C1O)N=NC2=CC=C(C=C2)[N+]([O-])=O,6,2,8,4
4833 OC1=C(O)C2=C(C=C1)C(=O)C3=C(C(=CC=C3O)O)C2=O,6,4,6,0
4834 OC1=CC(=C(O)C2=C1C(=O)C3=C(C=CC=C3)C2=O)S(O)(=O)=O,6,3,8,1
4835 CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2,1,0,1,2
4836 CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)C(O)=O,4,1,5,4
4837 C[CH]1[CH]2CC[C]3(C)C=CC(=O)C(=C3[CH]2OC1=O)C,3,0,6,0
4838 NC1=C2C=CC=CC2=C(C=C1)N=NC3=CC=C(C=C3)S(O)(=O)=O,5,2,7,3
4839 C1CC2=C(C=CC=C2)[CH]1C3=CC4=CC=CC=C4C3,0,0,1,1
4840 CCCCCCCCCCCC(=O)C1=CC=CC=C1,1,0,1,11
4841 OC1=C(I)C=C(C=C1I)C2(OC(=O)C3=C2C=CC=C3)C4=CC(=C(O)C(=C4)I)I,4,2,8,2
4842 OC(=O)C1=C(C=CC=C1)C2=C3C=C(I)C(=O)C(=C3OC4=C2C=C(I)C(=C4I)O)I,4,2,9,2
4843 O=C(OC1=CC(=CC=C1)OC(=O)C2=CC=CC=C2)C3=CC=CC=C3,4,0,4,6
4844 OC(=O)C1=C(C=CC=C1)C(C2=CC=C(O)C(=C2)S(O)(=O)=O)=C3C=CC(=O)C(=C3)S(O)(=O)=O,7,4,12,5
4846 CN(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(C)C)C3=CC(=CC=C3)[N+]([O-])=O,4,0,5,6
4849 NC1=C2C=NN(C3=CC=C(C=C3)[N+]([O-])=O)C2=NC=N1,7,1,8,2
4850 NC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)N,6,2,6,1
4851 CCN(CC)CCNC1=C2C=NN(C3=CC=C(Cl)C=C3)C2=NC=N1,6,1,7,7
4852 ClC1=CC=C(NC2=C3C=NN(C4=CC=CC=C4)C3=NC=N2)C=C1,5,1,6,3
4853 ClC1=CC=C(C=C1)N2N=CC3=C(NCCCN4CCOCC4)N=CN=C23,7,1,8,6
4856 CNC1=C2C=NN(C3=CC=C(C)C=C3)C2=NC(=N1)C,5,1,5,2
4857 C[CH](CCC(Br)=C(C)C)[CH]1CC[C]2(C)C3=C(CC[C]12C)[C]4(C)CC[CH](O)C(C)(C)[CH]4CC3,1,1,6,4
4858 O=C1N(C2=NC=NN2)C(=O)C3=C1C=CC=C3,6,1,6,1
4859 CC1=NN=C(C)N1NC(=O)NC2=CC=CC=C2,6,2,6,4
4860 CC1=NN=C(C)N1NC(=O)C2=C(C=CC=C2)C(O)=O,6,2,7,4
4861 NC1=NC(=NC(=N1)C2=CC=CC=C2)NS(=O)(=O)C3=CC=CC=C3,7,2,8,4
4862 CC1=NN=C(C)N1NC(=O)NC2=CC(=CC=C2)Cl,6,2,7,4
4868 CC(C)NC1=C2C=NN(C)C2=NC=N1,5,1,5,2
4869 C(NC1=C2C=NNC2=NC=N1)C3=CC=CC=C3,5,2,5,3
4870 CC1=NC2=C(C=NN2C3=CC=CC=C3)C(=N1)NCC4=CC=CC=C4,5,1,5,4
4881 CC1=NNC2=C(NCC3=CC=CO3)N=CN=C12,6,2,6,3
4883 CC1=NNC2=C(NCC3=CC=CC=C3)N=CN=C12,5,2,5,3
4889 CN1C=NC2=C1N=CN=C2NCC3=CC=CO3,6,1,6,3
4890 CC(C)NC1=C2N=CN(C)C2=NC=N1,5,1,5,2
4892 COC1=CC=CC(=C1)[N+]([O-])=O,3,0,4,2
4893 C#CC1=CC=CC=C1,0,0,0,0
4896 COC1=CC=C(O)C=C1,2,1,2,1
4897 OC(=O)C1=CC=C(O)C=C1,2,2,3,1
4898 CC1=C(O)C=CC(=C1)O,2,2,2,0
4900 CC(C)C1=C(O)C=C(C)C(=C1)Cl,1,1,2,1
4901 CCC(C)(C)C1=CC=C(O)C=C1,1,1,1,2
4902 CC(=O)NC1=C2C=CC(=CC2=CC=C1)O,3,2,3,2
4903 CN(C)C1=CC=C(C=C1)C(C2=CC=C(O)C=C2)C3=CC=C(C=C3)N(C)C,3,1,3,5
4904 CN(C(C)=O)C1=CC=C(O)C=C1,3,1,3,2
4905 COC1=C(O)C=CC(=C1)C,2,1,2,1
4906 OC1=CC=C(Br)C=C1,1,1,2,0
4907 CC1=C(Cl)C(=CC(=C1)O)C,1,1,2,0
4908 CC(C)(C)C1=C(O)C=CC(=C1)O,2,2,2,1
4909 CC(=O)C1=CC=C2C=CC=CC2=C1O,2,1,2,1
4910 CC=NO,2,1,2,0
4911 ClC1=CC(=O)OC1=O,3,0,4,0
4912 NC1=C(O)C=CC(=C1)S(N)(=O)=O,4,3,6,1
4914 NC1=CC(=C(O)C=C1)C(O)=O,3,3,4,1
4915 CC1=C(N)C=CC(=C1)Cl,1,1,2,0
4917 C[CH](CSC1=NNC(=S)S1)C2=CC=CC=C2,5,1,6,4
4918 CC1=CC=C2C=CC=C(Cl)C2=N1,1,0,2,0
4919 NC1=C2C=C(C=CC2=CC=C1)S(O)(=O)=O,3,2,5,1
4920 NC1=C2C=CC(=CC2=CC=C1)S(O)(=O)=O,3,2,5,1
4922 NC1=C2C=CC=CC2=C(C=C1O)S(O)(=O)=O,4,3,6,1
4923 NC1=CC=CC(=C1)N2N=C(CC2=O)C(O)=O,5,2,6,2
4924 CC(=O)NC1=C2C=CC(=CC2=CC=C1)O,3,2,3,2
4925 NC1=CC=CC(=C1)S(=O)(=O)NC2=CC=CC=C2,4,2,5,3
4926 CCOC1=CC=C2C=CC=CC2=C1N,2,1,2,2
4927 OC(=O)C1=CC(=CC=C1O)N=NC2=CC=C(C=C2)[N+]([O-])=O,6,2,8,4
4928 NC1=CC=C(NC(=O)C2=CC(=CC=C2)N)C=C1,4,3,4,3
4929 CN(C)C1=C(C)N(C)N(C2=CC=CC=C2)C1=O,4,0,4,2
4930 [O-][N+](=O)C1=CC=CC2=C1C(=O)C3=C(C(=CC=C3)Cl)C2=O,4,0,6,1
4931 OC1=CC(=C(O)C2=C1C(=O)C3=C(C=CC=C3)C2=O)Cl,4,2,5,0
4932 NC1=CC=CC2=C1C(=O)C3=C(C(=CC=C3)Cl)C2=O,3,1,4,0
4933 OS(=O)(=O)C1=CC2=C(C=C1)C(=O)C3=C(C=CC(=C3)S(O)(=O)=O)C2=O,6,2,10,2
4935 CC1=NC2=C(C=C1)C3=C(C=CC=C3)C=C2,1,0,1,0
4936 CC1=C(N)C=C(C=C1NC(=O)C2=CC(=CC=C2)[N+]([O-])=O)S(O)(=O)=O,7,3,10,5
4937 OC(=O)C1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O,3,1,4,1
4938 OC(=O)C1=CC2=C(O)C3=C(C=CC=C3)C(=C2C=C1)O,3,3,4,1
4939 OC(=O)C1=CC=C(C=C1)C(=O)C2=C(C=CC=C2)C(O)=O,3,2,5,4
4940 NC1=CC(=CC2=CC(=C(N=NC3=CC=CC=C3)C(=C12)O)S(O)(=O)=O)S(O)(=O)=O,8,4,12,4
4941 NC1=CC=CC(=C1)N=NC2=C(N)C=C(N)C=C2.NC3=CC(=C(C=C3)N=NC4=CC(=CC=C4)N=NC5=C(N)C=C(N)C=C5)N,13,7,13,6
4942 CC(O)=O.CC1=C(N)C=CC(=C1)C(C2=CC=C(N)C=C2)=C3C=CC(=N)C=C3,3,4,5,2
4943 CC(C)=C1CC[CH]2C(=C1)CC[CH]3[C]2(C)CCC[C]3(C)C(O)=O,1,1,4,1
4944 CC(C)=C1CCC2C(=C1)CCC3C2(C)CCCC3(C)C(O)=O.CC(N)(CO)CO,4,4,5,3
4945 CCN(CC)C1=CC2=[N+](C3=CC=CC=C3)C4=CC(=CC=C4N=C2C=C1)N(CC)CC,3,0,4,7
4946 CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(C=C2)=[N+](CC)CC)C3=C(C=C(C(=C3)O)S(O)(=O)=O)S([O-])(=O)=O,7,2,11,9
4947 CCN(CC)C1=CC=C(C=C1)C(C2=CC=CC=C2)=C3C=CC(C=C3)=[N+](CC)CC.OS([O-])(=O)=O,4,1,7,7
4948 CC1=C(N)C=CC(=C1)C(C2=CC=C(NC3=CC=CC=C3)C=C2)=C4C=CC(C=C4)=NC5=CC=CC=C5,3,2,3,5
4949 CC1=C(N)C=CC(=C1)C(O)(C2=CC=C(NC3=CC=CC=C3)C=C2)C4=CC=C(NC5=CC=C(C=C5)S(O)(=O)=O)C=C4,6,5,8,8
4950 CC1=CC(=CC=C1N=NC2=C(N)C3=C(C=CC=C3)C(=C2)S(O)(=O)=O)C4=CC(=C(C=C4)N=NC5=CC(=C6C=CC=CC6=C5N)S(O)(=O…
4951 CCN(CC1=CC(=CC=C1)S([O-])(=O)=O)C2=CC=C(C=C2)C(C3=CC=CC=C3)=C4C=CC(C=C4)=[N+](CC)CC5=CC(=CC=C5)S(O)…
4952 CCN(CC1=CC=CC=C1)C2=CC=C(C=C2)C(=C3C=CC(C=C3)=[N+](CC)CC4=CC=CC=C4)C5=C(C=C(C(=C5)O)S(O)(=O)=O)S([O…
4953 CCN(CC1=CC(=CC=C1)S(O)(=O)=O)C2=CC=C(C=C2)C(=C3C=CC(C=C3)=[N+](CC)CC4=CC(=CC=C4)S(O)(=O)=O)C5=C(C=C…
4954 CCN(CC)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(CC)CC3=CC(=CC=C3)S([O-])(=O)=O)=C4C=CC(C=C4)=[N+](CC)CC5=CC(=C…
4955 …CC=CC=C1)C2=CC3=C(C=C2)N=C4C=C(NC5=CC=CC=C5)C(=CC4=[N+]3C6=CC=CC=C6)NC7=CC=CC=C7.N(C8=CC=CC=C8)C9=…
4956 NC[CH](O)C1=CC=CC=C1,2,2,3,2
4957 CC(C)(C1=CC=C(OC[CH]2CO2)C=C1)C3=CC=C(OC[CH]4CO4)C=C3,4,0,6,8
4966 …CC(=C1)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OC[CH]3O[CH](OC(=O)C4=CC(=C(O)C(=C4)OC(=O)C5=CC(=C(O)C(=C5)O)O)…
4969 OC1=C2C=CC=CC2=CC=C1N=O,3,1,3,1
4970 OC1=C(O)C(=CC=C1)O,3,3,3,0
4973 C1=CC=C(C=C1)N2N=C3N(C2N3C4=CC=CC=C4)C5=CC=CC=C5,4,0,4,3
4975 COC1=CC(=CC=C1N=C=O)C2=CC=C(N=C=O)C(=C2)OC,6,0,6,5
4976 O=NC1=CC=C(NC2=CC=CC=C2)C=C1,3,1,3,3
4977 CN(C)C1=CC=C(C=C1)C=C2SC(=S)NC2=O,4,1,5,2
4978 CN(C)N=NC1=CC=C(C=C1)C2=CC=C(C=C2)N=NN(C)C,6,0,6,5
4980 OC(=O)C1=C(C=O)C=CC=C1,2,1,3,2
4981 OC1=CC(=C(C=C1)N=NC2=CC(=CC=C2)[N+]([O-])=O)O,6,2,7,3
4982 C[N+](C)(C)C1=CC=CC=C1,0,0,1,1
4983 OC1=C2C=CC=CC2=C(C=C1)N=NC3=CC=C(C=C3)[N+]([O-])=O,5,1,6,3
4984 CC1=NN(C2=CC=C(C=C2)[N+]([O-])=O)C(=O)[CH]1[N+]([O-])=O,7,0,10,3
4985 O=NN(CC1=CC=CC=C1)C2=CC=CC=C2,3,0,3,4
4986 OC1=C(C=CC=C1)C2=NC3=CC=CC=C3S2,3,1,3,1
4987 CN(C)N=NC1=CC=C(C=C1)C2=CC=CC=C2,3,0,3,3
4988 C1=CC=C(C=C1)N2N=C(N=[N+]2C3=CC=CC=C3)C4=CC=CC=C4,3,0,4,3
4989 CC(C)C1=C(O)C=C(C)C(=C1)N=O,3,1,3,2
4990 ON=C(C1=CC=CO1)C(=NO)C2=CC=CO2,6,2,6,3
4991 COC(=O)C1=CC(=C(C=C1)C(=O)OC)[N+]([O-])=O,6,0,7,5
4992 ON=CC1=C(O)C=CC=C1,3,2,3,1
4993 O=C(NNC1=CC=CC=C1)NNC2=CC=CC=C2,5,4,5,6
4994 CC1=CC=C2N=C(SC2=C1S(O)(=O)=O)C3=CC=C(NN=NC4=CC=C(C=C4)C5=NC6=CC=C(C)C(=C6S5)S(O)(=O)=O)C=C3,11,3,1…
4995 CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C,1,1,8,5
4997 C=CC[N+]12CN3CN(CN(C3)C1)C2,3,0,4,2
4998 O=C(NNC1=CC=CC=C1)NNC2=CC=CC=C2.O=C(NNC3=CC=CC=C3)N=NC4=CC=CC=C4,10,6,10,11
4999 NC1=CC=CC2=C(O)N=NC(=C12)O,5,3,5,0
5000 CN1CCC[CH]1C2=CC=CN=C2,2,0,3,1