9092abc14dd09603ff9ed9ae9f67e99fa60cf3d0
[lazar] / test / data / EPAFHM.csv
1 "STRUCTURE_SMILES","LC50_mmol"
2 "C1=CC(C=O)=CC(OC)=C1OCCCCCC",1.13E-02
3 "C1(OC)=C([N+]([O-])=O)C(C=O)=CC(Br)=C1O",2.66E-01
4 "CCCCCCCCOC(=O)C1=CC=CC(C(=O)OCCCCCCCC)=C1",
5 "C1=CC(Cl)=CC=C1OC2=C([N+](=O)[O-])C=CC=C2",7.69E-03
6 "CC1=C(NC=O)C=CC=C1Cl",2.75E-01
7 "CCCCOC(=O)C1=CC=CC(C(=O)OCCCC)=C1",3.23E-03
8 "C(C1=CC=CC=C1)(C2=CC=CC=C2)(O)C#C",5.33E-02
9 "CCCSCCSCCC",4.22E-02
10 "CCCCCCCCOC(=O)C1=CC=C(C(=O)OCCCCCCCC)C=C1",
11 "OCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCOC(=O)C2=CC=CC=C2C(=O)OCCCCO",
12 "CCCSCCCCSCCC",1.45E-02
13 "C1([N+](=O)[O-])=CC=C(C)C=C1OP(=O)(OC2=C([N+](=O)[O-])C=CC(C)=C2)OC3=C([N+]([O-])=O)C=CC(C)=C3",
14 "C1=C([N+]([O-])=O)C=CC=C1P(=O)(C2=CC([N+](=O)[O-])=CC=C2)C3=CC([N+](=O)[O-])=CC=C3",
15 "ClCCOC(=O)NC1CCCCC1",1.70E-01
16 "O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC",2.08E+00
17 "OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]",5.92E-02
18 "NC(=O)OCC",5.88E+01
19 "[O-]C(C1=CC=CC=C1O)=O.[Na+]",1.25E+01
20 "C1=CC=CC=C1C(=O)N",5.46E+00
21 "CC[N+](CC)(CC)CC1(=CC=CC=C1).[Cl-]",7.07E-01
22 "CN(C)N",1.31E-01
23 "CC(C(C(NC([O-])=N1)=O)(C1=O)CC)CCC.[Na+]",1.99E-01
24 "N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O",3.77E-01
25 "O=C1C2=C(N=CN2C)N(C(=O)N1C)C",7.78E-01
26 "C1=CC=C2C(=C1)C(=O)C(C)=CC2=O",6.39E-04
27 "OC1=C(Cl)C(Cl)=C(Cl)C=C1Cl",4.44E-03
28 "OC1=CC(C)=C(Cl)C=C1",3.84E-02
29 "[H]Cl.C1=CC=CC=C1CC2=NCCN2",1.80E+00
30 "O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C",7.82E-02
31 "O(CC)CC",3.45E+01
32 "O=C2N5[C@@]3([H])[C@@]1([H])[C@](C[C@]4([H])N(C7)CC[C@]34C6=C5C=CC=C6)([H])C7=CCO[C@]([H])1C2.O=C9N%12[C@@]%10([H])[C@@]8([H])[C@](C[C@]%11([H])N(C%14)CC[C@]%10%11C%13=C%12C=CC=C%13)([H])C%14=CCO[C@]([H])8C9.O=S(O)(O)=O",1.11E-03
33 "NC1=CC=CC=C1",1.13E+00
34 "O=C(OC1=C2C(=CC=C1)C=CC=C2)NC",4.35E-02
35 "CCO",3.19E+02
36 "C1(=NC=CC=C1C2CCCN2C).OS(O)(=O)=O",5.30E-02
37 "C1(O)=CC=CC=C1C(=O)N",7.36E-01
38 "O=C1NC(=O)NC=C1",
39 "CCCCCC=O",1.75E-01
40 "O=C1OC2=CC=CC=C2C(O)=C1CC3=C(O)C4=CC=CC=C4OC3=O",1.52E-02
41 "C1(C=O)=CC=C(OC2=CC=CC=C2)C=C1",2.32E-02
42 "CO",9.17E+02
43 "OC(C)C",1.44E+02
44 "CC(=O)C",1.23E+02
45 "ClC(Cl)Cl",5.92E-01
46 "CS(=O)C",4.35E+02
47 "ClC(C(Cl)(Cl)Cl)(Cl)Cl",6.00E-03
48 "OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl",5.16E-05
49 "C1=CC(=CC=C1N)C(=O)CC",9.79E-01
50 "OCCC",7.57E+01
51 "CCCCO",2.33E+01
52 "CCCCCO",5.36E+00
53 "C1=CC=CC=C1",2.25E-01
54 "CC(Cl)(Cl)Cl",3.55E-01
55 "[S-]C1=NC(C(C(C)CCC)(CC)C(N1)=O)=O.[Na+]",9.91E-02
56 "CC#N",4.01E+01
57 "CC=O",7.67E-01
58 "ClCCl",3.89E+00
59 "IC(I)I",7.42E-03
60 "[N+](C)(C)(C)C.[Cl-]",4.22E+00
61 "CC(C)(C)O",8.65E+01
62 "C(F)(F)(F)CO",1.19E+00
63 "CC(=O)C(C)(C)C",8.69E-01
64 "ClC(C(Cl)Cl)(Cl)Cl",3.72E-02
65 "CC1(C)NC(=O)NC1=O",1.29E+02
66 "CCC(O)(C)CC",6.58E+00
67 "C#CC(O)(C)CC",1.24E+01
68 "C1CCCC(C#C)(O)C1",2.06E+00
69 "CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC",2.81E-02
70 "OCC(C)C",1.93E+01
71 "CC(Cl)CCl",1.12E+00
72 "NCC(N)C",1.36E+01
73 "CC(O)CC",4.95E+01
74 "CCC(=O)C",4.47E+01
75 "OC(C)CN",3.36E+01
76 "ClC(CCl)Cl",6.12E-01
77 "ClC(=CCl)Cl",3.36E-01
78 "CC(=O)OC",4.82E+00
79 "ClC(C(Cl)Cl)Cl",1.21E-01
80 "C1(C)(C)CCCC(C)=C1C=CC(C)=O",2.65E-02
81 "ClC1=C(O)C(Cl)=CC(=C1)C(C2=CC(Cl)=C(O)C(=C2)Cl)(C)C",3.63E-03
82 "C(C1C=CC(=CC=1)O)(CC)(C)C",1.58E-02
83 "C1CC(CCC1(N)C)C(C)(N)C",3.83E-01
84 "ClC(Cl)C1=C(Cl)C=CC=C1Cl",4.22E-03
85 "C1=CC=C2C=CC=C3C2=C1CC3",1.12E-02
86 "CC1=CNC2=C1C=CC=C2",6.74E-02
87 "O=C([C@](C(C=C4OC)=C(C=C4OC)OC3)([H])[C@]3([H])O2)C(C=C5)=C2C1=C5O[C@@H]([C@@](C)=C)C1",1.32E-05
88 "O=C2C1=NC3=C(C=C(C)C(C)=C3)N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=NC(N2)=O",
89 "C1=CC=CC=C1OC(=O)C2=CC=CC=C2C(=O)OC3=CC=CC=C3",2.51E-04
90 "O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3",
91 "CCOC(=O)C1=CC=CC=C1C(=O)OCC",1.43E-01
92 "C1=CC=C(C(=O)OCCCC)C(=C1)C(=O)OCCCC",3.5900E-03
93 "CCC1=C(Br)C(Br)=C(Br)C(Br)=C1Br",
94 "O=C1C2=C(C=CC=C2)N=NN1CSP(=S)(OC)OC",2.02E-04
95 "C1=CC=CC=C1NC(=O)C2=C(O)C=CC=C2",1.85E-02
96 "Cl\C(Cl)=C(Cl)/C(Cl)=C(Cl)\Cl",3.45E-04
97 "OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl",9.12E-04
98 "OC1=C(C=C(C=C1Cl)Cl)Cl",2.48E-02
99 "OC1=CC(C(F)(F)F)=C([N+]([O-])=O)C=C1",4.41E-02
100 "C1(N)=CC=CC=C1C(=O)N",2.90E+00
101 "OC1=C([N+]([O-])=O)C=CC=C1",1.15E+00
102 "OC1=C(C=C(C=C1C(CC)C)[N+](=O)[O-])[N+](=O)[O-]",2.23E-03
103 "O=CC1=CC=CC=C1O",1.88E-02
104 "OC1=CC=CC2=CC=CC=C12",3.21E-02
105 "OC1=C(C=CC=C1)C2=CC=CC=C2",3.61E-02
106 "C12C(=O)C3=C(OC=1C=CC=C2)C=CC=C3",
107 "BrC1=C(O)C(C=O)=CC(Br)=C1",3.04E-03
108 "C1=C2C(=CC=C1)C=CC=C2",4.79E-02
109 "N1=CC=CC2=C1C=CC=C2",6.02E-01
110 "CCN(CC)C1CCCCC1",1.38E-01
111 "CCN(CC)C1=CC=CC=C1",1.10E-01
112 "OCCN(CC)C1=CC(C)=CC=C1",2.95E-01
113 "C1CCCCC1C2CCCCC2",
114 "C1=CC=CC=C1C(=O)CC(=O)C",6.78E-03
115 "C1=CC(N)=CC=C1C(=O)OCC",2.16E-01
116 "O1COC2=CC=C(/C=C/C=C/C(=O)N3CCCCC3)C=C12",2.75E-02
117 "C1(C=O)=C(O)C=C(O)C=C1",9.50E-02
118 "CC1=C(C)C=CC=C1",1.54E-01
119 "OC1=C(C)C=CC=C1",1.29E-01
120 "ClC1=C(C=CC=C1)Cl",6.40E-02
121 "NC1=C(Cl)C=CC=C1",4.50E-02
122 "CC1=C(F)C=CC=C1",1.76E-01
123 "OC1=CC=CC=C1Cl",8.87E-02
124 "CC1=C(C=CC(=C1)C)C",6.42E-02
125 "CC1=CC(Cl)=C(Cl)C=C1",1.81E-02
126 "NC1=CC(Cl)=C(Cl)C=C1",4.67E-02
127 "C=C(C)C(=O)OCC=C",7.85E-03
128 "BrCC(Br)CO",3.26E-01
129 "CC(C=O)CC",1.16E-01
130 "ClCC(Cl)CCl",3.91E-01
131 "CCC(=O)CC",1.79E+01
132 "CCC(C)=NO",9.68E+00
133 "OCCN(C(C)C)C(C)C",1.38E+00
134 "NC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1",8.08E-02
135 "OC1=CC=C(Cl)C=C1CC2=CC(Cl)=CC=C2O",1.15E-03
136 "C[N+](C1=CC=CC=C1)(C)C.[I-]",9.24E-01
137 "C(C1=CC=C(O)C=C1)(C)(C)C",3.43E-02
138 "C1=CC=CC=C1C(C)C",5.26E-02
139 "C1=CC=CC=C1C(=O)C",1.35E+00
140 "O=[N+](C1=CC=CC=C1)[O-]",9.67E-01
141 "C1=C(C(=O)C)C=C(N)C=C1",2.83E+00
142 "CC1=CC([N+](=O)[O-])=CC=C1",1.87E-01
143 "CN(C)C1=CC=C(C)C=C1",3.62E-01
144 "O=[N+](C1=CC=C(C=C1)N)[O-]",9.05E-01
145 "OC1=CC=C([N+](=O)[O-])C=C1",3.22E-01
146 "CN(C)C1=CC=C(C=O)C=C1",3.06E-01
147 "[O-][N+](=O)C1=CC=C([N+]([O-])=O)C=C1",4.22E-03
148 "CCN(CCO)CC",1.52E+01
149 "CCC1=CC=CC=C1",9.89E-02
150 "NCC1=CC=CC=C1",9.52E-01
151 "O=CC1=CC=CC=C1",9.30E-02
152 "C1=CC=C(NC)C=C1",9.33E-01
153 "ON=C1CCCCC1",1.84E+00
154 "N1=C(C#N)C=CC=C1",6.97E+00
155 "N1=C(CC)C=CC=C1",3.86E+00
156 "CC1(C)OCC(CO)O1",1.26E+02
157 "C1N2CN3CN(C2)CN1C3",3.55E+02
158 "C1=CC=CC=C1OC2=CC=CC=C2",2.35E-02
159 "CCNC1=CC(C)=CC=C1",3.66E-01
160 "CCCN(CCC)CCC",3.55E-01
161 "OCCN(CCO)CCO",7.91E+01
162 "C1=CC=CC=C1CCC(C)(C)O",4.04E-01
163 "C1=CC(C)=CC=C1SSC2=CC=C(C)C=C2",
164 "OCCN1CCNCC1",4.92E+01
165 "CN(C)CC1=CC=CC=C1",2.80E-01
166 "C1(=CC=C(C=C1)O)NC(C)=O",5.39E+00
167 "NC1=CC=C(CCCC)C=C1",6.80E-02
168 "CCCCCCCCCC1=CC=C(O)C=C1",6.35E-04
169 "NC1=CC=C(CCCCCCCCCCCC)C=C1",
170 "CCC(CCCC)CO",2.17E-01
171 "ClC1=CC=C(C=O)C=C1",1.56E-02
172 "N1=C(C)C=CC(CC)=C1",6.69E-01
173 "CC(=O)CCCN(CC)CC",2.14E+00
174 "CCOC(=O)CC(=O)OCC",9.18E-02
175 "OC1=C(C)C=C(C)C=C1",1.36E-01
176 "CCCCOC(=O)C=CC(=O)OCCCC",2.76E-03
177 "CCCCOC(=O)CCCCC(=O)OCCCC",1.41E-02
178 "NC1=CC=C(Br)C=C1",2.76E-01
179 "CC1=CC=C(C)C=C1",8.35E-02
180 "OC1=CC=C(C)C=C1",1.53E-01
181 "NC1=CC=C(C=C1)Cl",2.46E-01
182 "OC1=CC=C(Cl)C=C1",4.75E-02
183 "NC1=CC=C(C)C=C1",1.49E+00
184 "C=CC(=O)OCC(C)C",1.64E-02
185 "BrCCC",5.47E-01
186 "C=CC=O",3.03E-04
187 "ClCCCl",1.37E+00
188 "ClCCO",6.67E-01
189 "CCCN",5.21E+00
190 "CCC#N",2.76E+01
191 "ClCC#N",1.78E-02
192 "NCCN",3.66E+00
193 "C=CCO",5.51E-03
194 "C(O)C#C",2.64E-02
195 "CC=NO",1.29E+00
196 "C[C@](CC(O)C)(C)O",9.05E+01
197 "CC(C)(C)CC(C)(C)N",1.90E-01
198 "CC(C)(C)SC(C)(C)C",1.99E-01
199 "CCCC(=O)C",1.44E+01
200 "CC(=O)CC(C)C",5.21E+00
201 "CC(C)OC(C)C",7.69E+00
202 "CC1=CC=CC=C1",3.68E-01
203 "N1=CC=C(C)C=C1",4.33E+00
204 "ClC1=CC=CC=C1",1.50E-01
205 "C1CCCCC1O",7.03E+00
206 "O=C1CCCCC1",6.33E+00
207 "OC1=CC=CC=C1",3.47E-01
208 "N1=CC(C)=CC=C1",1.55E+00
209 "CN1CCNCC1",2.30E+01
210 "N1=C(C)C=CC=C1",9.63E+00
211 "N1CC(C)NCC1",2.24E+01
212 "CC(=O)OCCC",5.87E-01
213 "BrCCCBr",1.04E-02
214 "BrCCCC",2.68E-01
215 "CCCCN",3.66E+00
216 "C=CCC#N",2.71E+00
217 "NCCCN",1.61E+01
218 "N#CCC#N",8.48E-03
219 "COCCN",6.98E+00
220 "CCNCC",1.17E+01
221 "N1C=CC=C1",3.13E+00
222 "C1CCCO1",3.00E+01
223 "C1=COC=C1",8.96E-01
224 "CC(C)(C)SSC(C)(C)C",7.68E-03
225 "CC(=O)CCC(C)C",1.39E+00
226 "CCOC(=O)CCCCCCCCC(=O)OCC",1.05E-02
227 "CCCCCC(=O)C",1.15E+00
228 "CCCCCC",2.90E-02
229 "ClCCCCCl",4.06E-01
230 "CCCCCN",2.03E+00
231 "CCCCC=O",1.50E-01
232 "C(O)C#CC(O)",6.23E-01
233 "CCNCCO",1.66E+01
234 "C1CCCCC1",5.38E-02
235 "N1=CC=CC=C1",1.26E+00
236 "C1OCOCO1",6.61E+01
237 "O=C(CC/C=C(C)/C)C",6.79E-01
238 "CC(=O)CCCCCC",2.81E-01
239 "CC(=O)OCCOCC",3.19E-01
240 "BrCCCCCC",2.09E-02
241 "CCCCCCN",5.59E-01
242 "CCCCCCO",9.56E-01
243 "OCCNCCO",4.48E+01
244 "OCCOCCO",7.09E+02
245 "CCCSCCC",1.84E-01
246 "CCCCCCCN",1.89E-01
247 "N#CCCCCC#N",1.79E+01
248 "CCCCCCCO",2.97E-01
249 "BrCCCCCCCC",4.34E-03
250 "CCCCCCCCN",4.02E-02
251 "CCCCCCCCO",1.04E-01
252 "CCOCCOCCO",1.98E+02
253 "CCCCCCCCC(=O)O",6.57E-01
254 "CCCCCCCCCC(=O)C",8.81E-03
255 "CCCCCCCCCN",1.50E-02
256 "OCCOCCOCCO",4.59E+02
257 "CCCCCCCCCCO",1.52E-02
258 "CCCCCCCCCCCCCO",
259 "CC(C)OC1=CC=CC=C1OC(=O)NC",4.21E-02
260 "CC(O)(C)C#C",3.91E+01
261 "C(Cl)(Cl)(Cl)CO",2.00E+00
262 "OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl",1.67E-03
263 "C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3",2.66E-03
264 "S(=O)(C)C1=CC=C(OP(=S)(OCC)OCC)C=C1",1.40E-01
265 "CC(C=NOC(=O)NC)(SC)C",4.52E-03
266 "O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC",
267 "CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC",
268 "C1=CC=CC(O)=C1C(=O)OC2=CC=CC=C2",5.51E-03
269 "C1=CC=CC(O)=C1C(=O)OCC",1.22E-01
270 "OC1=C(Br)C=C(Br)C=C1Br",1.98E-02
271 "OC1=C(C=C(C=C1)N)[N+](=O)[O-]",2.35E-01
272 "C1=CC=CC=C1C(=O)C2=CC=CC=C2",8.07E-02
273 "C1=CC=CC=C1N(CCO)CCO",4.06E+00
274 "C1=CC(=CC=C1C=O)N(CC)CC",1.35E-01
275 "OC1=C(C=CC=C1)O",8.37E-02
276 "ClC1=C(Cl)C=C(Cl)C=C1",1.65E-02
277 "ClC1=C(C=CC(=C1)Cl)O",4.75E-02
278 "CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]",1.33E-01
279 "O=CC1=CC(OCC)=C(O)C=C1",5.27E-01
280 "C1(C=O)=CC(OC)=C(O)C=C1",5.51E-01
281 "CN(C1=CC=CC=C1)C",5.29E-01
282 "ClC1=CC([N+](=O)[O-])=CC=C1",1.19E-01
283 "O=C(C(SP(=S)(OC)OC)CC(=O)OCC)OCC",4.27E-02
284 "NC1=C(Cl)C=C([N+]([O-])=O)C=C1",1.16E-01
285 "C1(C=O)=CC=C(C(C)C)C=C1",4.47E-02
286 "C1=CC=CC=C1NC2=CC=CC=C2",2.24E-02
287 "C1=CC=CC=C1OCCO",2.49E+00
288 "OC1=CC=C(CC)C=C1",8.51E-02
289 "CC(C=O)CCC",1.88E-01
290 "CC(=O)CC(=O)C",1.35E+00
291 "CCCCCC(=O)OCC",6.17E-02
292 "CCCC=O",2.04E-01
293 "CC(=O)OCCCC",1.55E-01
294 "C1COCCO1",1.17E+02
295 "CCCCCCCCCCCCN",5.56E-04
296 "CCCCCCCCCCCCCC=O",
297 "CCCCOP(=O)(OCCCC)OCCCC",3.56E-02
298 "O=C(CC(=O)C1)CC1(C)C",8.20E+01
299 "OC(C)CCl",2.59E+00
300 "ClC(=C(Cl)Cl)Cl",9.95E-02
301 "CC(C1=CC=CC=C1)(O)C#C",7.73E-01
302 "OC1=C(C=C(C=C1C(C)(C)C)C)C(C)(C)C",1.65E-03
303 "O=S(C1=CC=CC=C1C([N-]2)=O)2=O.[Na+].[O]",8.20E+01
304 "C1=CC=CC2C3=CC=CC=C3OC1=2",8.92E-03
305 "C1=CC=CC=C1OC(=O)C2=C(O)C=C(N)C=C2",2.08E-02
306 "CCN(CC)C(=O)C1=CC=CC(C)=C1",5.75E-01
307 "CCC([O-])=O.[Na+]",4.99E+01
308 "NCCN1CCNCC1",1.70E+01
309 "CCCCOC(=O)CCC(=O)OCCCC",1.94E-02
310 "CCOC(=O)CCCCC(=O)OCC",8.99E-02
311 "OCCN",3.39E+01
312 "CC(=O)OCC",2.61E+00
313 "N1CC(C)OC(C)C1",3.36E+00
314 "CCC1=CC(CC)=CC=C1",3.09E-02
315 "ClCCCCl",9.82E-01
316 "CCCCCC(O)=O",2.76E+00
317 "CC(=O)OCCCCCC",3.05E-02
318 "CCCCOCCCC",2.48E-01
319 "CCCCCCCCCO",3.95E-02
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598 "NC1=CC=C(CCCCCCCCCC)C=C1",2.66E-04
599 "NC1=CC=C(OCCCCCC)C=C1",1.56E-02
600 "C1([N+](=O)[O-])=CC(Cl)=CC=C1C(=O)OC",1.28E-01
601 "C1(C=O)=C([N+](=O)[O-])C=CC(O)=C1",2.51E-01
602 "O=C(C(C1=CC=C(C=C1)Cl)C(C)C)OC(C2=CC=CC(=C2)OC3=CC=CC=C3)C#N",1.21E-05
603 "C1=CC=C(OC2=CC=CC=C2)C=C1COC(=O)C3C(C)(C)C3C=C(Cl)Cl",4.09E-05
604 "CCSCCCCSCC",3.40E-02
605 "CCCCCCCCOC1=CC=CC=C1NC(=O)C",1.71E-03
606 "C1=CC(C(C)(C)C)=CC=C1C(=O)N",1.80E-01
607 "CSCCCCCCSC",5.66E-02
608 "CC(O)C#C",1.67E-01
609 "C1(C)=C(C)C=CC=C1OP(=O)(OC2=C(C)C(C)=CC=C2)OC3=C(C)C(C)=CC=C3",
610 "C1C(=CC=C[N+]=1CC2C=CC=CC=2)S(=O)(=O)[O-]",9.67E+00
611 "C1=CC(C(C)(C)C)=CC=C1OC2=CC=CC(C=O)=C2",1.45E-03
612 "O=C(OC(C2=CC=CC(OC3=CC=CC=C3)=C2)C#N)[C@H](C1=CC=C(OC(F)F)C=C1)[C@H](C)C",4.21E-07
613 "ClC1=CC=CC(Cl)=C1OP(=O)(OC2=C(Cl)C=CC=C2Cl)OC3=C(Cl)C=CC=C3Cl",
614 "C1=C(C=O)C=CC=C1OC2=CC(Cl)=C(Cl)C=C2",1.12E-03
615 "[Na+].O.O.[O-]C1=C([N+]([O-])=O)C=C([N+]([O-])=O)C2=CC=CC=C12",1.45E-02
616 "CC(C)(C)C1=CC=C(C=C)C=C1",3.06E-03
617 "O=P(OCC)(SCCSCC)OCC",6.19E-02
618 "ClCC1=CC(C=C)=CC=C1",2.03E-03