861392783db6b26ac3d36dae0fd7c28df0a7a3e1
[lazar] / data / Acute_toxicity-Daphnia_magna.csv
1 SMILES,-log[LC50_mmol/L]
2 BrC(Br)Br,0.7400000000000002
3 BrC=C(Br)Br,1.33
4 Brc1ccc(c(c1)Br)Oc1cc(Br)c(cc1Br)Br,4.019
5 Brc1ccc(c(c1)Br)Oc1ccc(cc1Br)Br,3.723
6 Brc1ccc(cc1)Oc1ccccc1,2.979
7 C/C=C(\C(=O)OC1CC(OC(=O)C)C2(C3C41COC(C4C(C)(C(C3OC2)O)C12OC2(C)C2CC1OC1C2(O)C=CO1)(O)C(=O)OC)C(=O)OC)/C,3.064
8 C/C=C/c1ccc(cc1)OC,4.337
9 C1=CC2C(C1)C1C=CC2C1,1.0999999999999996
10 C1CCC=CC1,0.9409999999999998
11 C1CCCC1,0.8090000000000002
12 C1CCCCC1,1.3399999999999999
13 C1CCCNC1,0.9300000000000002
14 C=C/C=C/CC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)/C=C(/C(=O)OC)\C,4.371
15 C=CC#N,0.7799999999999998
16 C=CC1(C)CC(OC(=O)CSC2CC3CCC(C2)N3C)C2(C)C(C)CCC3(C(C1O)C)C2C(=O)CC3,1.112
17 C=Cc1ccccc1,0.5329999999999999
18 CBr,1.6319999999999997
19 CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,4.693
20 CC(=O)C,-2.327
21 CC(=O)CC(=O)C,0.323
22 CC(=O)CC(C1=C(O)c2ccccc2OC1=O)c3ccccc3,-0.044999999999999894
23 CC(=O)Nc1ccc(cc1)O,1.2160000000000002
24 CC(=O)OCC(CCn1cnc2c1nc(N)nc2)COC(=O)C,-0.40700000000000003
25 CC(C1OCC=CCO1)C,-0.7280000000000002
26 CC(CCCCCCCCCCN(CCCCCCCCCCC(C)C)CCCCCCCCCCC(C)C)C,2.96
27 CC(CCCCCCCCCCNCCCCCCCCCCC(C)C)C,3.537
28 CC(CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)C,4.1
29 CC(CCC(C(C1CCC2(C1(C)CCC1C2=CC(=O)C2C1(C)CC(O)C(C2)O)O)(O)C)O)C,3.4240000000000004
30 CC(Cc1ccc(cc1)C(C(=O)O)C)C,1.3550000000000004
31 CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,2.721
32 CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,2.1020000000000003
33 CC(Cl)(Cl)Cl,0.718
34 CC(Cl)(Cl)F,0.577
35 CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,3.458
36 CC(NC(C)C)C,-0.6480000000000001
37 CC(NCC(c1ccc(cc1)NS(=O)(=O)C)O)C,-0.041999999999999836
38 CC(c1cc(/N=N/c2ccc(cc2)S(=O)(=O)c2ccc(cc2)/N=N/c2cc(C(C)C)c(cc2C)O)c(cc1O)C)C,2.4400000000000004
39 CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C,1.838
40 CC(c1ccc(cc1)Cl)c1ccc(cc1)Cl,3.8579999999999997
41 CC(c1ccc(cc1)O)(CC(C)(C)C)C,3.3600000000000003
42 CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,1.3010000000000002
43 CC(c1ccccc1)C,0.7719999999999998
44 CCc1ccccc1N,1.1790000000000003
45 CC1=CC(=O)CC(C1)(C)C,0.06099999999999994
46 CC1=CC=C(CC1)C(C)C,1.867
47 CC1=CCC(CC1)C(=C)C,2.373
48 CC1=CCC2CC1C2(C)C,0.5219999999999998
49 CC=O,-2.45
50 CCC(=O)Nc1ccc(c(c1)Cl)Cl,1.7140000000000004
51 CCC(=O)O,0.16999999999999996
52 CCC(C(CO)C)O,-1.78
53 CCC(Cl)Cl,0.6309999999999998
54 CCC(Nc1c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-])CC,0.7250000000000001
55 CCC(c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C,3.0
56 CCC(c1ccccc1OC(=O)NC)C,3.3200000000000003
57 CCC1(C(=O)NC(=O)NC1=O)c1ccccc1,-0.7989999999999999
58 CCC=O,-0.18500000000000003
59 CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O,0.819
60 CCCC(=O)O,0.16000000000000017
61 CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.7199999999999998
62 CCCC1OC2C(O1)(C(=O)CO)C1(C(C2)C2CCC3=CC(=O)C=CC3(C2C(C1)O)C)C,1.3330000000000002
63 CCCCC,0.8700000000000001
64 CCCCC(=O)O,0.3580000000000001
65 CCCCC(C(=O)O)CC,0.08000000000000007
66 CCCCC(CO)CC,0.1150000000000002
67 CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,2.7489999999999997
68 CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,1.5499999999999998
69 CCCCC(COP(=O)(Oc1ccccc1)Oc1ccccc1)CC,3.383
70 CCCCCC,1.3399999999999999
71 CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O,1.8499999999999996
72 CCCCCCCCCc1ccc(cc1)O,3.064
73 CCCCCCCCc1ccc(cc1)O,3.3600000000000003
74 CCCCCCCCn1sccc1=O,3.074
75 CCCCCCCO,0.22599999999999995
76 CCCCCOC(=O)NC1=NC(=O)N(C=C1F)C2C(C(C(O2)C)O)O,-0.3740000000000001
77 CCCCN(C(=O)SCCC)CC,1.4740000000000002
78 CCCCN=C=S,2.4290000000000003
79 CCCCNC(=O)OCC#CI,3.848
80 CCCCNC(=S)N,0.8500000000000001
81 CCCCOC(=O)c1ccccc1C(=O)OCCCC,1.8780000000000001
82 CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,2.1900000000000004
83 CCCCOCCCC,0.7000000000000002
84 CCCCOCCOCCOCc1cc2OCOc2cc1CCC,2.2910000000000004
85 CCCCOP(=O)(Oc1ccccc1)OCCCC,3.042
86 CCCCc1ccccc1,2.548
87 CCCN(C(=O)SCC)CCC,1.6079999999999997
88 CCCN(C(=S)SSC(=S)N(CCC)CCC)CCC,3.1879999999999997
89 CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,3.24
90 CCCO,-2.065
91 CCCOC(=O)NCCCN(C)C,0.25
92 CCCS,3.1020000000000003
93 CCCSP(=O)(SCCC)OCC,3.5789999999999997
94 CCCSc1ccc2c(c1)nc([nH]2)NC(=O)OC,4.044
95 CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,6.140000000000001
96 CCN=C=S,2.308
97 CCNC(=S)NCC,-0.16199999999999992
98 CCNC(=S)Nc1ccccc1,0.351
99 CCNc1nc(NCC)nc(n1)Cl,0.33099999999999996
100 CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,3.447
101 CCO,-2.41
102 CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,2.0300000000000002
103 CCOC(=O)CC,-0.17300000000000004
104 CCOC(=O)CC(=O)OCC,-0.10099999999999999
105 CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,5.349
106 CCOC(=O)c1ccccc1C(=O)OCC,0.6030000000000001
107 CCOC(=O)c1ocnc1C,-0.3319999999999999
108 CCOCC,-1.27
109 CCOP(=O)(Oc1ccc(cc1)[N+](=O)[O-])OCC,6.141
110 CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,3.442
111 CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,5.564
112 CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,5.15
113 CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,5.849
114 CCOP(=S)(SCSC(C)(C)C)OCC,5.207000000000001
115 CCOc1cc(ccc1C(=O)OC)NC(=O)C,0.07200000000000006
116 CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,2.0359999999999996
117 CCP(=S)(Sc1ccccc1)OCC,4.483
118 CCS,2.5620000000000003
119 CCSC(=O)N1CCCCCC1,1.4370000000000003
120 CCSCSP(=S)(OCC)OCC,4.128
121 CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)O,0.27700000000000014
122 CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(CN(C(C(C1(C)O)O)C)C)C)(C)O,0.7949999999999999
123 CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(C(O2)C)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)OC,1.6020000000000003
124 CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.3070000000000004
125 CCc1ccc(cc1)N,3.13
126 CCc1ccc(nc1)C,0.4809999999999998
127 CCc1nc(N)nc(c1c1ccc(cc1)Cl)N,1.6319999999999997
128 CCN1C=C(C(O)=O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12,0.432
129 CN(C(=O)N(C)C)C,-1.399
130 CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,4.037
131 CN(C(=S)N(C)C)C,-0.7679999999999998
132 CN(C(=S)N)C,0.3919999999999999
133 CN(C(=S)SC(=S)N(C)C)C,1.8579999999999997
134 CN(C(=S)SSC(=S)N(C)C)C,3.059
135 CN(C(CSC(=O)N)CSC(=O)N)C,4.378
136 CN(P(=O)(N(C)C)N(C)C)C,-1.57
137 CN(C1C(=C(C(=O)N)C(=O)C2(C1CC1C(=C2O)C(=O)c2c(C1(C)O)c(Cl)ccc2O)O)O)C,0.5729999999999998
138 CN(C1C(=C(C(=O)N)C(=O)C2(C1CC1C(=C2O)C(=O)c2c(C1(C)O)cccc2O)O)O)C,3.4299999999999997
139 CN(c1ccccc1)C,1.3849999999999998
140 CN(c1ccccc1)C(=S)N,0.298
141 CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C,-0.31499999999999995
142 CN1CCCC1c1cccnc1,1.7329999999999997
143 CC1COc2c(N3CCN(C)CC3)c(F)cc3C(=O)C(=CN1c23)C(O)=O,0.6739999999999999
144 CN1CN(C)CSC1=S,2.4699999999999998
145 CNC(=O)/C=C(/OP(=O)(OC)OC)\C,2.76
146 CNC(=O)CSP(=S)(OC)OC,2.13
147 CNC(=O)O/N=C(/C(=O)N(C)C)\SC,2.12
148 CNC(=O)O/N=C/C(S(=O)(=O)C)(C)C,2.9000000000000004
149 CNC(=O)O/N=C/C(SC)(C)C,2.551
150 CNC(=O)Oc1cccc2c1OC(C2)(C)C,3.5199999999999996
151 CNC(=O)Oc1cccc2c1OC(O2)(C)C,3.883
152 CNC(=O)Oc1cccc2c1cccc2,2.942
153 CNC(=S)N,0.9790000000000001
154 CNC(=S)N(C)C,-0.8119999999999998
155 CNS(=O)(=O)Cc1ccc2c(c1)c(CCN(C)C)c[nH]2,0.008000000000000018
156 CNc1ccccc1,2.79
157 CO,-2.011
158 CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,2.742
159 COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,3.7560000000000002
160 COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,1.33
161 COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,1.6520000000000001
162 COC(=O)c1ccccc1C(=O)OC,0.77
163 COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,2.4749999999999996
164 COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.536
165 COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,1.3390000000000004
166 COCC(O)C,-2.41
167 COCC(OC(=O)C)C,-0.4889999999999999
168 COCC(OCC(O)C)C,-1.112
169 COP(=O)(C(C(Cl)(Cl)Cl)O)OC,4.699
170 COP(=O)(NC(=O)C)SC,1.1070000000000002
171 COP(=O)(SC)N,3.6180000000000003
172 COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,4.671
173 COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,4.341
174 COP(=S)(OC)SCN1N=Nc2ccccc2C1=O,4.858
175 COc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,4.012
176 COc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,3.176
177 COc1c(O)cc(c(c1Cl)Cl)Cl,2.527
178 COc1c([N+](=O)[O-])c(C)c(cc1C(C)(C)C)[N+](=O)[O-],2.636
179 COc1cc(Cl)c(c(c1O)Cl)Cl,2.372
180 COc1ccc(cc1)N,2.5709999999999997
181 COc1ccc(cc1Cl)NC(=O)N(C)C,0.1549999999999998
182 COc1ccc2c(c1)nc([nH]2)S(=O)Cc1ncc(c(c1C)OC)C,0.5939999999999999
183 COc1cccc(c1)N,2.6420000000000003
184 COc1cccc(c1)O,0.48
185 COc1ccccc1,0.432
186 COc1ccccc1N,1.0110000000000001
187 COc1ccccc1O,0.6800000000000002
188 COc1ccccc1OCCNCC(COc1cccc2c1c1ccccc1[nH]2)O,2.1319999999999997
189 CSc1ccc(cc1C)OP(=S)(OC)OC,3.79
190 CSc1nc(NC2CC2)nc(n1)NC(C)(C)C,1.4850000000000003
191 CSc1nc(nc(n1)N)NC(C)(C)C,1.2880000000000003
192 Cc1cc(C)c(cc1C)C,2.45
193 Cc1ccc(c(c1)C)C,1.5300000000000002
194 Cc1ccc(c(c1)C)O,1.7649999999999997
195 Cc1ccc(cc1)C,0.524
196 Cc1ccc(cc1)C(=O)c1cc(O)c(c(c1)[N+](=O)[O-])O,1.1399999999999997
197 Cc1ccc(cc1)C(C)C,1.3170000000000002
198 Cc1ccc(cc1)Cl,1.9329999999999998
199 Cc1ccc(cc1)O,0.71
200 Cc1ccc2c(c1)ccc(n2)C,0.6179999999999999
201 Cc1ccc2c(c1)cccc2,1.9800000000000004
202 Cc1ccc2c(c1)ccs2,1.0250000000000004
203 Cc1cccc(c1)C,0.653
204 Cc1cccc(c1)N,2.168
205 Cc1cccc(c1)O,0.7599999999999998
206 Cc1cccc(c1)[N+](=O)[O-],1.04
207 Cc1cccc2c1cccc2,2.0010000000000003
208 Cc1ccccc1C,0.7909999999999999
209 Cc1ccccc1O,0.863
210 CC1=CN(C(=O)NC1=O)C2C=CC(O2)CO,-0.641
211 Cc1csc2c1cccc2,1.7560000000000002
212 ClC(=C(Cl)Cl)Cl,1.0019999999999998
213 ClC(=C)Cl,0.27999999999999975
214 ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,5.067
215 ClC(=O)C(C)(C)C,-0.42399999999999993
216 ClC(C(Cl)(Cl)Cl)(Cl)Cl,1.9269999999999996
217 ClC(C(Cl)(Cl)Cl)Cl,1.186
218 ClC(C(Cl)Cl)Cl,0.45999999999999996
219 ClC(C(F)(F)F)Cl,0.9540000000000002
220 ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,5.271000000000001
221 ClC(Cl)(Cl)Cl,0.6429999999999998
222 ClC(Cl)Cl,0.254
223 ClC1=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl,3.7199999999999998
224 ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.508
225 ClC1=C(Cl)C2(C(C1(Cl)C1C2COS(=O)(=O)OC1)(Cl)Cl)Cl,2.3
226 ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.21
227 ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.777
228 ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.623
229 ClC=C(Cl)Cl,0.4849999999999998
230 ClC=CCl,-0.3580000000000001
231 ClCC(CCl)Cl,0.6549999999999998
232 ClCC(Cl)(Cl)Cl,0.8420000000000001
233 ClCC(Cl)C,0.3389999999999999
234 ClCC1CO1,0.5870000000000002
235 ClCC=CCl,1.322
236 ClCCCl,-0.5099999999999998
237 ClCCOCOCCCl,-0.06300000000000017
238 ClCCP(=O)(O)O,0.04400000000000002
239 Clc1c(Cl)ccc(c1Cl)Cl,2.5999999999999996
240 Clc1c(Cl)cccc1Cl,1.75
241 Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,2.5599999999999996
242 Clc1c(c2ccccc2)c(Cl)c(c(c1Cl)Cl)Cl,4.61
243 Clc1c(ccc(c1Cl)Cl)c1ccc(c(c1Cl)Cl)Cl,5.779999999999999
244 Clc1cc(C)c(c(c1)Cl)O,2.6319999999999997
245 Clc1cc(Cl)c(c(c1)Cl)Cl,1.8739999999999997
246 Clc1cc(Cl)c(c(c1)Cl)O,1.495
247 Clc1cc(Cl)c(c(c1Cl)Cl)Cl,1.6740000000000004
248 Clc1cc(Cl)c(cc1N)Cl,1.7610000000000001
249 Clc1cc(Cl)c(cc1O)Cl,1.8639999999999999
250 Clc1cc(Cl)c(cc1c1cc(Cl)c(cc1Cl)Cl)Cl,5.4399999999999995
251 Clc1cc(Cl)c(cc1c1ccccc1)Cl,2.6399999999999997
252 Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl,2.878
253 Clc1cc(cc(c1)Cl)[N+](=O)[O-],1.4340000000000002
254 Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,1.2569999999999997
255 Clc1ccc(c(c1)C)O,2.691
256 Clc1ccc(c(c1)Cl)C,2.42
257 Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,1.713
258 Clc1ccc(c(c1)Cl)Cl,1.83
259 Clc1ccc(c(c1)Cl)N,2.4299999999999997
260 Clc1ccc(c(c1)Cl)O,1.7969999999999997
261 Clc1ccc(c(c1)Cl)[N+](=O)[O-],1.6600000000000001
262 Clc1ccc(c(c1)Cl)c1ccc(cc1Cl)Cl,3.989
263 Clc1ccc(c(c1)N)Cl,1.742
264 Clc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl,3.109
265 Clc1ccc(c(c1)[N+](=O)[O-])C,1.2679999999999998
266 Clc1ccc(cc1)/C=N/N/C(=N/N=C/c1ccc(cc1)Cl)/N,3.6500000000000004
267 Clc1ccc(cc1)Cl,1.138
268 Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C,1.992
269 Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,1.7110000000000003
270 Clc1ccc(cc1)[N+](=O)[O-],1.3099999999999996
271 Clc1ccc(cc1)c1ccc(cc1Cl)Cl,3.2089999999999996
272 Clc1ccc(cc1)c1ccccc1,2.6260000000000003
273 Clc1ccc(cc1Cl)c1ccc(c(c1)Cl)Cl,5.16
274 Clc1ccc(cc1c1cc(Cl)ccc1Cl)Cl,3.99
275 Clc1ccc2c(c1)C(=NCc1n2c(C)nc1)c1ccccc1F,3.2119999999999997
276 Clc1ccc2c(c1)cccc2,2.5
277 Clc1cccc(c1)Cl,1.3040000000000003
278 Clc1cccc(c1)[N+](=O)[O-],0.8399999999999999
279 Clc1cccc(c1)c1ccccc1,2.641
280 Clc1cccc2c1cccc2,2.0090000000000003
281 Clc1ccccc1,0.9180000000000001
282 Clc1ccccc1Cl,1.787
283 CN1C2=C(C(=O)N(C1=O)C)NC=N2,-0.42799999999999994
284 CN1C=C(c2ccccc2)C(=O)C(=C1)c1cccc(c1)C(F)(F)F,1.9000000000000004
285 CN1C=NC2=C1C(=O)N(C(=O)N2C)C,0.028000000000000018
286 FCC(F)(F)F,-0.9820000000000002
287 C1=C(C(=O)NC(=O)N1)F,0.7160000000000002
288 OC(=O)C1=CN(C2CC2)c2cc(N3CCNCC3)c(F)cc2C1=O,0.742
289 Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,1.5789999999999997
290 Fc1ccc(cc1)C1CCNCC1COc1ccc2c(c1)OCO2,2.7539999999999996
291 CC1=C(CCN2CCC(CC2)c2noc3cc(F)ccc23)C(=O)N2CCCCC2=N1,1.835
292 N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,5.582000000000001
293 N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,5.678000000000001
294 N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,6.945
295 N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,6.063000000000001
296 N#CN/C(=N\C)/NCCSCc1[nH]cnc1C,-0.467
297 N#CSCC(=O)OC1CC2C(C1(C)CC2)(C)C,3.4749999999999996
298 N#CSCSC#N,3.2510000000000003
299 N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,6.132999999999999
300 N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,7.047000000000001
301 N#Cc1ccc2c(c1)COC2(CCCN(C)C)c1ccc(cc1)F,1.92
302 N#Cc1ncccn1,0.33999999999999986
303 NC(=Nc1scc(n1)CSCCC(=NS(=O)(=O)N)N)N,-0.07200000000000002
304 NC(=O)C=C,-0.351
305 NC(=O)CC(C(=O)NC(C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)c1ccc2c(n1)cccc2,1.2699999999999996
306 NC(=O)N1c2ccccc2C=Cc2c1cccc2,1.234
307 NC(=O)c1c(Cl)cccc1Cl,-0.6520000000000001
308 NC(=S)N,0.8839999999999999
309 NC(=S)Nc1ccccc1,0.476
310 NCC=C,0.13300000000000006
311 NCCN,0.3580000000000001
312 NNC(=O)c1ccncc1,0.7749999999999999
313 Nc1cc(Cl)cc(c1)Cl,2.16
314 Nc1ccc(c(c1Cl)Cl)Cl,2.4299999999999997
315 Nc1ccc(cc1)Cl,3.409
316 Nc1cccc(c1)N,1.263
317 Nc1ccccc1,2.3710000000000004
318 C1CC(OC1CO)N2C=CC(=NC2=O)N,-0.9279999999999999
319 Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N,1.404
320 O1CC1,-0.6680000000000001
321 O1CC1c1ccccc1,1.0179999999999998
322 O=C(C(C)C)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-],2.301
323 O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,5.112
324 O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,4.802
325 O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl,4.478
326 O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,3.394
327 O=C1C=C(C)C(=O)C(=C1C)C,2.0010000000000003
328 O=C1C=C(C)C(=O)c2c1cccc2,2.545
329 O=C1C=CC2(C(N1)CCC1C2CCC2(C1CCC2C(=O)NC(C)(C)C)C)C,1.2489999999999997
330 O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2O)C)C,2.17
331 O=C1CNC(=S)N1,0.7690000000000001
332 O=C1NC(=O)N(C1)/N=C/c1ccc(o1)[N+](=O)[O-],0.508
333 O=C1NCCN1,-1.812
334 O=C1OCC(=C1)C1CCC2(C1(C)CCC1C2CCC2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)O)O,0.8839999999999999
335 O=C1OCC(=C1)C1CCC2(C1(C)C(O)CC1C2CCC2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)O)O,1.5659999999999998
336 O=CCCCC=O,0.7879999999999998
337 O=CN(C)C,-2.296
338 O=Cc1ccc(c(c1O)O)O,0.669
339 O=Cc1ccccc1,0.976
340 O=N(=O)c1ccccc1O,1.024
341 O=NN(c1ccccc1)c1ccccc1,1.4029999999999996
342 O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,2.5119999999999996
343 O=S(c1nc2c([nH]1)cccc2)Cc1nccc(c1C)OCC(F)(F)F,1.2249999999999996
344 O=S1(=O)C=Cc2c1cccc2,1.072
345 O=S1(=O)c2ccccc2c2c1cccc2,1.5700000000000003
346 O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.075
347 O=C1NC(=S)NC=C1,1.221
348 O=C1Oc2ccccc2C=C1,1.032
349 CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C,0.2200000000000002
350 O=S1c2ccccc2-c2ccccc12,1.0010000000000003
351 OC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F)C,1.5010000000000003
352 OC(=O)C(c1cccc(c1)C(=O)c1ccccc1)C,0.5990000000000002
353 OC(=O)C1(C)CCCC2(C1CCc1c2ccc(c1)C(C)C)C,1.5599999999999996
354 OC(=O)CN(CC(=O)O)CC(=O)O,-0.2639999999999998
355 OC(=O)COc1ccc(cc1C)Cl,0.04700000000000018
356 OC(=O)COc1ccc(cc1Cl)Cl,0.7829999999999999
357 OC(=O)C1C2C3(C4C51CC(=C)C(C5)(O)CC4)C=CC(C2(C)C(=O)O3)O,1.1870000000000003
358 OC(=O)c1ccccc1O,0.06800000000000007
359 OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.6440000000000001
360 OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,1.0099999999999998
361 OC(COc1cc(C)c(c(c1C)C)OC(=O)C)CNC(C)C,0.9169999999999998
362 OC(COc1ccc(cc1)CC(=O)N)CNC(C)C,0.9020000000000002
363 OC(COc1cccc2c1CC(O)C(C2)O)CNC(C)(C)C,0.27700000000000014
364 OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,1.3049999999999997
365 OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2C=C(C2=CC(=O)C=CC12C)Cl,0.9609999999999999
366 OCC(C)C,-1.18
367 OCC(Cl)(Cl)Cl,0.001999999999999795
368 OCCNCCO,-0.04300000000000016
369 OCCO,-2.878
370 OCCOCC,-1.93
371 OCCOCCOCC,-1.47
372 OCC1OC(OC2C(OC3C(O)C(O)C(C(C3N=C(N)N)O)N=C(N)N)OC(C2(O)C=O)C)C(C(C1O)O)NC,0.07699999999999992
373 OCC(C(c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl,0.024999999999999942
374 OCC1OC(C(C1OC1OC(CN)C(C(C1N)O)O)O)OC1C(O)C(N)CC(C1OC1OC(CO)C(C(C1N)O)O)N,0.08800000000000009
375 OC1CC(=CC(C1O)O)C(=O)O,0.17700000000000002
376 OC1CC2(C)C(CC1O)C(=O)C=C1C2CCC2(C1(O)CCC2C(C(CCC(O)(C)C)O)(O)C)C,2.2910000000000004
377 Oc1ccc(c(c1)C)Cl,1.8520000000000003
378 Oc1ccc(cc1)Br,1.4640000000000004
379 Oc1ccc(cc1)Cl,1.4260000000000002
380 Oc1ccc(cc1)[N+](=O)[O-],1.016
381 Oc1ccc(cc1)c1ccccc1,1.6680000000000001
382 Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2O)C,1.9619999999999997
383 Oc1ccc2c(c1)cccc2,1.6100000000000003
384 Oc1ccccc1,0.8500000000000001
385 Oc1ccccc1Cl,1.2380000000000004
386 Oc1ccccc1c1ccccc1,2.38
387 S=C1NCCN1,0.589
388 S=C=NC(=O)c1ccccc1,1.9320000000000004
389 S=C=NCCc1ccccc1,3.099
390 S=C=NCc1ccccc1,3.54
391 S=C=Nc1ccc(cc1)N=C=S,3.399
392 S=C=Nc1ccccc1,3.1310000000000002
393 S=C=S,1.5599999999999996
394 S=P(N1CC1)(N1CC1)N1CC1,-0.45999999999999996
395 SC1=Nc2ccccc2S1,1.4939999999999998
396 SCC(C(CS)O)O,0.758
397 [O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,1.1680000000000001
398 [O-][N+](=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-],0.8500000000000001
399 [O-][N+](=O)OCCOCCO[N+](=O)[O-],0.3389999999999999
400 [O-][N+](=O)c1c(C)cccc1[N+](=O)[O-],2.441
401 [O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.1379999999999999
402 [O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])O,1.79
403 [O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,1.3899999999999997
404 [O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O,0.43000000000000016
405 [O-][N+](=O)c1ccc(c(c1)C)C,0.9780000000000002
406 [O-][N+](=O)c1ccc(c(c1)Cl)N,1.4889999999999999
407 [O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])C,0.718
408 [O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Cl,2.402
409 [O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O,1.6059999999999999
410 [O-][N+](=O)c1cccc(c1)[N+](=O)[O-],0.5910000000000002
411 [O-][N+](=O)c1cccc(c1C)C,1.5579999999999998
412 [O-][N+](=O)c1cccc(c1C)Cl,1.6109999999999998
413 [O-][N+](=O)c1cccc(c1Cl)Cl,1.62
414 [O-][N+](=O)c1ccccc1,0.6150000000000002
415 [O-][N+](=O)c1ccccc1C,1.1399999999999997
416 c1cc2cccc3c2c(c1)CC3,0.5750000000000002
417 c1cc[n+]2c(c1)c1cccc[n+]1CC2,2.01
418 c1ccc(cc1)Oc1ccccc1,2.433
419 c1ccc(cc1)c1ccccc1,1.9089999999999998
420 c1ccc2c(c1)[nH]c1c2cccc1,1.7000000000000002
421 c1ccc2c(c1)[nH]cc2,2.069
422 c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,3.0039999999999996
423 c1ccc2c(c1)c1cccc3c1c2ccc3,3.2809999999999997
424 c1ccc2c(c1)c1ccccc1cc2,2.4059999999999997
425 c1ccc2c(c1)cc1c(c2)cccc1,3.7
426 c1ccc2c(c1)ccc1c2c2ccccc2o1,1.737
427 c1ccc2c(c1)ccc1c2c2ccccc2s1,3.027
428 c1ccc2c(c1)cccc2,1.1470000000000002
429 c1ccc2c(c1)cncc2,0.7109999999999999
430 c1ccc2c(c1)nc1c(c2)cccc1,1.851
431 c1ccc2c(c1)nccc2,0.5299999999999998
432 c1ccc2c(c1)sc(n2)SSc1nc2c(s1)cccc2,0.6190000000000002
433 c1ccc2c(c1)sc1c2cccc1,2.5970000000000004
434 c1ccc2c(c1)scc2,0.3570000000000002
435 c1cccnc1,-1.185
436 c1cccs1,-0.5790000000000002
437 c1coc(c1)CNc1ncnc2c1[nH]cn2,2.0540000000000003
438 BrC1CCCCC1,0.8900000000000001
439 C/C=C/CC(C(C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C,1.779
440 C=C1C2CCC(C1(C)C)C2,0.7919999999999998
441 C=CC=O,2.9930000000000003
442 CC#N,-1.943
443 CC(=O)OC(C1CCC(=CC1)C)(C)C,1.8860000000000001
444 CC(=O)OC1CCC2C1(C)C=CC1=C3CCC(=O)C=C3CCC21,2.5410000000000004
445 CC(=S)N,0.6379999999999999
446 CC(CC(O)(C)C)O,-1.78
447 CC(COc1ccccc1)O,-0.3860000000000001
448 CC(OC(=O)Nc1cccc(c1)Cl)C,1.7619999999999996
449 CC(OP(=O)(OC(C)C)C)C,-0.17099999999999982
450 CC/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)O,2.37
451 CC1CCCCC1,1.819
452 CCCCCC=O,1.0389999999999997
453 CCCCCCCC,2.4699999999999998
454 CCCCCCCCCC,2.2990000000000004
455 CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC,3.194
456 CCCCNC(=S)NCCCC,0.52
457 CCCCOP(=O)(OCCCC)OCCCC,1.862
458 CCCCSP(=O)(SCCCC)SCCCC,4.676
459 CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.9429999999999996
460 CCCN(c1c(cc(cc1[N+](=O)[O-])C(C)C)[N+](=O)[O-])CCC,4.012
461 CCN(C(=O)SCc1ccc(cc1)Cl)CC,2.548
462 CCN(C(=O)c1cccc(c1)C)CC,0.07799999999999985
463 CCN(C(=S)SSC(=S)N(CC)CC)CC,2.976
464 CCNC(=S)N,0.9359999999999999
465 CCNCC,0.11799999999999988
466 CCNc1ccccc1,2.46
467 CCNc1nc(NC(C)C)nc(n1)Cl,0.601
468 CCNc1nc(NCC)nc(n1)SC,0.6299999999999999
469 CCOC(=O)C,-0.9100000000000001
470 CCOP(=O)(N1CCSC1=O)SC(CC)C,2.7619999999999996
471 CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,3.5599999999999996
472 CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,5.1129999999999995
473 CCOP(=S)(OP(=S)(OCC)OCC)OCC,6.15
474 CCc1ccccc1,1.5019999999999998
475 CN(C(=N)N=C(N)N)C,-1.017
476 CN(CC/C=C/1\c2ccccc2CCc2c1cccc2)C,2.551
477 CN=C=S,2.418
478 CNC,-0.041999999999999836
479 CNC(=O)ON=C(SC)C,3.9640000000000004
480 CNC(=O)Oc1ccccc1OC(C)C,1.9100000000000001
481 CNC(=S)NC,0.8250000000000002
482 CNCCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F,2.7830000000000004
483 CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,3.3890000000000002
484 COC(=O)C1=C(C)NC(=C(C1c1ccccc1[N+](=O)[O-])C(=O)OCC(C)C)C,1.0709999999999997
485 COC(=O)Nc1nc2c([nH]1)cccc2,3.1189999999999998
486 COC1=CC(=O)CC(C21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C,-0.4940000000000002
487 COP(=O)(OC=C(Cl)Cl)OC,6.099
488 COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,2.5999999999999996
489 COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C,5.0280000000000005
490 COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,4.087
491 COc1ccc2c(c1)ccc(c2)C(C(=O)O)C,0.794
492 CS(=O)C,-2.505
493 C[n+]1ccc(cc1)c1cc[n+](cc1)C,1.8230000000000004
494 Cc1c2ccccc2cc2c1cccc2,3.1900000000000004
495 Cc1cc(C)cc(c1)C,1.2999999999999998
496 Cc1ccc(cc1)[N+](=O)[O-],1.0099999999999998
497 Cc1cccc(c1O)C,1.0380000000000003
498 Cc1ccccc1,0.001999999999999795
499 Cc1ccccc1N,2.3120000000000003
500 ClC1C2C(C3C1(Cl)O3)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,2.513
501 ClCC(Cl)Cl,0.492
502 ClCCCCl,-0.3919999999999999
503 ClCCOCCCl,-0.22199999999999998
504 ClCCl,-0.34100000000000014
505 ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,2.3890000000000002
506 Clc1c(N)cc(c(c1Cl)Cl)Cl,2.559
507 Clc1c(O)cc(c(c1Cl)Cl)Cl,2.76
508 Clc1cc(Cl)c(c(c1Cl)O)Cl,2.6100000000000003
509 Clc1cc(Cl)c(cc1C)Cl,2.55
510 Clc1ccc(c(c1)[N+](=O)[O-])Cl,1.2510000000000003
511 Clc1ccc(c(c1)c1cc(Cl)c(cc1Cl)Cl)Cl,4.509
512 Clc1ccc(c(c1)c1ccccc1Cl)Cl,3.67
513 Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,2.0199999999999996
514 Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1,1.8209999999999997
515 Clc1ccccc1c1ccccc1,2.4219999999999997
516 N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,3.21
517 NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],0.839
518 Nc1ccc(c(c1)Cl)Cl,2.4370000000000003
519 Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N,2.3810000000000002
520 Nc1cccc(c1)Cl,3.1079999999999997
521 Nc1ccccc1Cl,2.1900000000000004
522 NC1=NC(=S)c2nc[nH]c2N1,1.0060000000000002
523 O/C=C\1/CC2(C)C(CC1=O)CCC1C2CCC2(C1CCC2(C)O)C,1.5350000000000001
524 O=C(C1C(C1(C)C)C=C1CCCC1)OCc1coc(c1)Cc1ccccc1,5.164
525 O=C1CCCN1C,1.9059999999999997
526 O=C1CN=C(c2c(N1)ccc(c2)[N+](=O)[O-])c1ccccc1Cl,1.0220000000000002
527 O=C1NCC(O1)COc1cc(C)cc(c1)C,0.47000000000000014
528 O=Cc1ccccc1O,1.4619999999999997
529 OC(=O)/C=C\C(=O)O,-0.23600000000000018
530 OC(=O)C(Oc1ccc(cc1)Cl)(C)C,0.4740000000000002
531 OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O,0.1030000000000002
532 OC(=O)CNCP(=O)(O)O,0.9079999999999998
533 OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,1.1210000000000004
534 OCCCl,-0.42099999999999976
535 OCCN(C)C,-0.04099999999999992
536 OCCOCCOCCO,-2.54
537 Oc1c(Cl)cc(c(c1Cl)Cl)Cl,3.1100000000000003
538 Oc1cc(Cl)c(c(c1)Cl)Cl,2.4610000000000003
539 S=C(Nc1ccccc1)Nc1ccccc1,0.5310000000000001
540 S=C1SSC2=NCCN12,2.9219999999999997
541 [O-][N+](=O)c1ccccc1Cl,0.6400000000000001
542 c1cc2ccc3c4c2c(c1)ccc4ccc3,3.173
543 c1ccc(cc1)NNc1ccccc1,1.6509999999999998
544 c1ccc2c(c1)Oc1c(C2)cccc1,0.9529999999999998
545 c1ccc2c(c1)cc1c(c2)ccc2c1cccc2,3.2190000000000003
546 c1ccc2c(c1)oc1c2cccc1,1.995
547 c1ccccc1,-0.52