9294f24ddede4f085e923b5d4852a64c80112c98
[lazar] / test / data / EPAFHM_log10.csv
1 STRUCTURE_SMILES,-log10(LC50_mmol)
2 C1=CC(C=O)=CC(OC)=C1OCCCCCC,1.9469215565165803
3 C1(OC)=C([N+]([O-])=O)C(C=O)=CC(Br)=C1O,0.575118363368933
4 C1=CC(Cl)=CC=C1OC2=C([N+](=O)[O-])C=CC=C2,2.114073660198569
5 CC1=C(NC=O)C=CC=C1Cl,0.5606673061697374
6 CCCCOC(=O)C1=CC=CC(C(=O)OCCCC)=C1,2.490797477668897
7 C(C1=CC=CC=C1)(C2=CC=CC=C2)(O)C#C,1.2732727909734278
8 CCCSCCSCCC,1.3746875490383261
9 CCCSCCCCSCCC,1.8386319977650252
10 ClCCOC(=O)NC1CCCCC1,0.7695510786217261
11 O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,-0.31806333496276157
12 OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],1.2276782932770802
13 NC(=O)OCC,-1.7693773260761385
14 [O-]C(C1=CC=CC=C1O)=O.[Na+],-1.0969100130080565
15 C1=CC=CC=C1C(=O)N,-0.7371926427047373
16 CC[N+](CC)(CC)CC1(=CC=CC=C1).[Cl-],0.1505805862031006
17 CN(C)N,0.8827287043442358
18 CC(C(C(NC([O-])=N1)=O)(C1=O)CC)CCC.[Na+],0.7011469235902933
19 N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O,0.42365864979420714
20 O=C1C2=C(N=CN2C)N(C(=O)N1C)C,0.10902040301031106
21 C1=CC=C2C(=C1)C(=O)C(C)=CC2=O,3.1944991418415998
22 OC1=C(Cl)C(Cl)=C(Cl)C=C1Cl,2.3526170298853804
23 OC1=CC(C)=C(Cl)C=C1,1.4156687756324693
24 [H]Cl.C1=CC=CC=C1CC2=NCCN2,-0.25527250510330607
25 O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C,1.106793246940152
26 O(CC)CC,-1.5378190950732742
27 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,2.9546770212133424
28 NC1=CC=CC=C1,-0.05307844348341968
29 O=C(OC1=C2C(=CC=C1)C=CC=C2)NC,1.3615107430453628
30 CCO,-2.503790683057181
31 C1(=NC=CC=C1C2CCCN2C).OS(O)(=O)=O,1.275724130399211
32 C1(O)=CC=CC=C1C(=O)N,0.13312218566250114
33 CCCCCC=O,0.7569619513137056
34 O=C1OC2=CC=CC=C2C(O)=C1CC3=C(O)C4=CC=CC=C4OC3=O,1.8181564120552274
35 C1(C=O)=CC=C(OC2=CC=CC=C2)C=C1,1.6345120151091004
36 CO,-2.962369335670021
37 OC(C)C,-2.1583624920952498
38 CC(=O)C,-2.089905111439398
39 ClC(Cl)Cl,0.22767829327708025
40 CS(=O)C,-2.6384892569546374
41 ClC(C(Cl)(Cl)Cl)(Cl)Cl,2.221848749616356
42 OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl,4.287350298372789
43 C1=CC(=CC=C1N)C(=O)CC,0.009217308196862182
44 OCCC,-1.8790958795000727
45 CCCCO,-1.3673559210260189
46 CCCCCO,-0.72916478969277
47 C1=CC=CC=C1,0.6478174818886375
48 CC(Cl)(Cl)Cl,0.4497716469449059
49 [S-]C1=NC(C(C(C)CCC)(CC)C(N1)=O)=O.[Na+],1.0039263455147247
50 CC#N,-1.6031443726201824
51 CC=O,0.11520463605101904
52 ClCCl,-0.5899496013257077
53 IC(I)I,2.129596094720973
54 [N+](C)(C)(C)C.[Cl-],-0.6253124509616739
55 CC(C)(C)O,-1.9370161074648142
56 C(F)(F)(F)CO,-0.07554696139253074
57 CC(=O)C(C)(C)C,0.06098022355133353
58 ClC(C(Cl)Cl)(Cl)Cl,1.4294570601181025
59 CC1(C)NC(=O)NC1=O,-2.110589710299249
60 CCC(O)(C)CC,-0.8182258936139555
61 C#CC(O)(C)CC,-1.0934216851622351
62 C1CCCC(C#C)(O)C1,-0.31386722036915343
63 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,1.5512936800949202
64 OCC(C)C,-1.2855573090077739
65 CC(Cl)CCl,-0.04921802267018165
66 NCC(N)C,-1.1335389083702174
67 CC(O)CC,-1.6946051989335686
68 CCC(=O)C,-1.6503075231319364
69 OC(C)CN,-1.526339277389844
70 ClC(CCl)Cl,0.21324857785443882
71 ClC(=CCl)Cl,0.4736607226101559
72 CC(=O)OC,-0.6830470382388496
73 ClC(C(Cl)Cl)Cl,0.9172146296835499
74 C1(C)(C)CCCC(C)=C1C=CC(C)=O,1.576754126063192
75 ClC1=C(O)C(Cl)=CC(=C1)C(C2=CC(Cl)=C(O)C(=C2)Cl)(C)C,2.4400933749638876
76 C(C1C=CC(=CC=1)O)(CC)(C)C,1.8013429130455774
77 C1CC(CCC1(N)C)C(C)(N)C,0.41680122603137726
78 ClC(Cl)C1=C(Cl)C=CC=C1Cl,2.374687549038326
79 C1=CC=C2C=CC=C3C2=C1CC3,1.9507819773298183
80 CC1=CNC2=C1C=CC=C2,1.1713401034646802
81 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)C1,4.87942606879415
82 C1=CC=CC=C1OC(=O)C2=CC=CC=C2C(=O)OC3=CC=CC=C3,3.600326278518962
83 CCOC(=O)C1=CC=CC=C1C(=O)OCC,0.8446639625349383
84 C1=CC=C(C(=O)OCCCC)C(=C1)C(=O)OCCCC,2.444905551421681
85 O=C1C2=C(C=CC=C2)N=NN1CSP(=S)(OC)OC,3.694648630553376
86 C1=CC=CC=C1NC(=O)C2=C(O)C=CC=C2,1.7328282715969863
87 Cl\C(Cl)=C(Cl)/C(Cl)=C(Cl)\Cl,3.462180904926726
88 OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,3.040005161671584
89 OC1=C(C=C(C=C1Cl)Cl)Cl,1.6055483191737838
90 OC1=CC(C(F)(F)F)=C([N+]([O-])=O)C=C1,1.3555614105321614
91 C1(N)=CC=CC=C1C(=O)N,-0.4623979978989561
92 OC1=C([N+]([O-])=O)C=CC=C1,-0.06069784035361165
93 OC1=C(C=C(C=C1C(CC)C)[N+](=O)[O-])[N+](=O)[O-],2.6516951369518393
94 O=CC1=CC=CC=C1O,1.7258421507363202
95 OC1=CC=CC2=CC=CC=C12,1.4934949675951281
96 OC1=C(C=CC=C1)C2=CC=CC=C2,1.442492798094342
97 BrC1=C(O)C(C=O)=CC(Br)=C1,2.517126416391246
98 C1=C2C(=CC=C1)C=CC=C2,1.3196644865854368
99 N1=CC=CC2=C1C=CC=C2,0.22040350874217546
100 CCN(CC)C1CCCCC1,0.8601209135987634
101 CCN(CC)C1=CC=CC=C1,0.958607314841775
102 OCCN(CC)C1=CC(C)=CC=C1,0.530177984021837
103 C1=CC=CC=C1C(=O)CC(=O)C,2.1687703061329366
104 C1=CC(N)=CC=C1C(=O)OCC,0.6655462488490691
105 O1COC2=CC=C(/C=C/C=C/C(=O)N3CCCCC3)C=C12,1.5606673061697374
106 C1(C=O)=C(O)C=C(O)C=C1,1.0222763947111522
107 CC1=C(C)C=CC=C1,0.8124792791635369
108 OC1=C(C)C=CC=C1,0.889410289700751
109 ClC1=C(C=CC=C1)Cl,1.193820026016113
110 NC1=C(Cl)C=CC=C1,1.3467874862246563
111 CC1=C(F)C=CC=C1,0.7544873321858502
112 OC1=CC=CC=C1Cl,1.0520763801682735
113 CC1=C(C=CC(=C1)C)C,1.1924649719311469
114 CC1=CC(Cl)=C(Cl)C=C1,1.7423214251308154
115 NC1=CC(Cl)=C(Cl)C=C1,1.3306831194338877
116 C=C(C)C(=O)OCC=C,2.1051303432547477
117 BrCC(Br)CO,0.48678239993206096
118 CC(C=O)CC,0.9355420107730815
119 ClCC(Cl)CCl,0.40782324260413316
120 CCC(=O)CC,-1.252853030979893
121 CCC(C)=NO,-0.9858753573083936
122 OCCN(C(C)C)C(C)C,-0.13987908640123647
123 NC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1,1.0925886392254138
124 OC1=CC=C(Cl)C=C1CC2=CC(Cl)=CC=C2O,2.939302159646388
125 C[N+](C1=CC=CC=C1)(C)C.[I-],0.03432802877989328
126 C(C1=CC=C(O)C=C1)(C)(C)C,1.4647058799572297
127 C1=CC=CC=C1C(C)C,1.279014255846261
128 C1=CC=CC=C1C(=O)C,-0.13033376849500614
129 O=[N+](C1=CC=CC=C1)[O-],0.014573525916998339
130 C1=C(C(=O)C)C=C(N)C=C1,-0.4517864355242902
131 CC1=CC([N+](=O)[O-])=CC=C1,0.728158393463501
132 CN(C)C1=CC=C(C)C=C1,0.4412914294668343
133 O=[N+](C1=CC=C(C=C1)N)[O-],0.043351420794796675
134 OC1=CC=C([N+](=O)[O-])C=C1,0.4921441283041691
135 CN(C)C1=CC=C(C=O)C=C1,0.51427857351842
136 [O-][N+](=O)C1=CC=C([N+]([O-])=O)C=C1,2.374687549038326
137 CCN(CCO)CC,-1.1818435879447726
138 CCC1=CC=CC=C1,1.0048037084028205
139 NCC1=CC=CC=C1,0.021363051615525673
140 O=CC1=CC=CC=C1,1.031517051446065
141 C1=CC=C(NC)C=C1,0.030118356253500032
142 ON=C1CCCCC1,-0.2648178230095365
143 N1=C(C#N)C=CC=C1,-0.8432327780980093
144 N1=C(CC)C=CC=C1,-0.5865873046717549
145 CC1(C)OCC(CO)O1,-2.100370545117563
146 C1N2CN3CN(C2)CN1C3,-2.550228353055094
147 C1=CC=CC=C1OC2=CC=CC=C2,1.6289321377282637
148 CCNC1=CC(C)=CC=C1,0.43651891460558934
149 CCCN(CCC)CCC,0.4497716469449059
150 OCCN(CCO)CCO,-1.8981764834976764
151 C1=CC=CC=C1CCC(C)(C)O,0.393618634889395
152 OCCN1CCNCC1,-1.6919651027673603
153 CN(C)CC1=CC=CC=C1,0.5528419686577808
154 C1(=CC=C(C=C1)O)NC(C)=O,-0.7315887651867387
155 NC1=CC=C(CCCC)C=C1,1.1674910872937636
156 CCCCCCCCCC1=CC=C(O)C=C1,3.1972262747080245
157 CCC(CCCC)CO,0.6635402661514704
158 ClC1=CC=C(C=O)C=C1,1.8068754016455384
159 N1=C(C)C=CC(CC)=C1,0.17457388223217685
160 CC(=O)CCCN(CC)CC,-0.33041377334919086
161 CCOC(=O)CC(=O)OCC,1.0371573187987575
162 OC1=C(C)C=C(C)C=C1,0.8664610916297825
163 CCCCOC(=O)C=CC(=O)OCCCC,2.5590909179347823
164 CCCCOC(=O)CCCCC(=O)OCCCC,1.85078088734462
165 NC1=CC=C(Br)C=C1,0.5590909179347823
166 CC1=CC=C(C)C=C1,1.078313524516398
167 OC1=CC=C(C)C=C1,0.8153085691824012
168 NC1=CC=C(C=C1)Cl,0.6090648928966209
169 OC1=CC=C(Cl)C=C1,1.3233063903751334
170 NC1=CC=C(C)C=C1,-0.17318626841227402
171 C=CC(=O)OCC(C)C,1.785156151952302
172 BrCCC,0.2620126736665692
173 C=CC=O,3.518557371497695
174 ClCCCl,-0.1367205671564068
175 ClCCO,0.175874166083451
176 CCCN,-0.7168377232995244
177 CCC#N,-1.4409090820652177
178 ClCC#N,1.749579997691106
179 NCCN,-0.5634810853944107
180 C=CCO,2.258848401148215
181 C(O)C#C,1.578396073130169
182 CC=NO,-0.11058971029924897
183 C[C@](CC(O)C)(C)O,-1.9566485792052033
184 CC(C)(C)CC(C)(C)N,0.721246399047171
185 CC(C)(C)SC(C)(C)C,0.7011469235902933
186 CCCC(=O)C,-1.1583624920952498
187 CC(=O)CC(C)C,-0.7168377232995244
188 CC(C)OC(C)C,-0.885926339801431
189 CC1=CC=CC=C1,0.43415218132648237
190 N1=CC=C(C)C=C1,-0.6364878963533654
191 ClC1=CC=CC=C1,0.8239087409443188
192 C1CCCCC1O,-0.846955325019824
193 O=C1CCCCC1,-0.8014037100173551
194 OC1=CC=CC=C1,0.4596705252091263
195 N1=CC(C)=CC=C1,-0.1903316981702915
196 CN1CCNCC1,-1.3617278360175928
197 N1=C(C)C=CC=C1,-0.9836262871245346
198 N1CC(C)NCC1,-1.3502480183341627
199 CC(=O)OCCC,0.23136189875238555
200 BrCCCBr,1.9829666607012197
201 BrCCCC,0.5718652059712112
202 CCCCN,-0.5634810853944107
203 C=CCC#N,-0.4329692908744057
204 NCCCN,-1.2068258760318498
205 N#CCC#N,2.0716041477432863
206 COCCN,-0.8438554226231612
207 CCNCC,-1.0681858617461617
208 N1C=CC=C1,-0.49554433754644844
209 C1CCCO1,-1.4771212547196624
210 C1=COC=C1,0.047691990337874794
211 CC(C)(C)SSC(C)(C)C,2.114638779968488
212 CC(=O)CCC(C)C,-0.14301480025409505
213 CCOC(=O)CCCCCCCCC(=O)OCC,1.978810700930062
214 CCCCCC(=O)C,-0.06069784035361165
215 CCCCCC,1.537602002101044
216 ClCCCCCl,0.39147396642280585
217 CCCCCN,-0.3074960379132129
218 CCCCC=O,0.8239087409443188
219 C(O)C#CC(O),0.20551195334083036
220 CCNCCO,-1.2201080880400552
221 C1CCCCC1,1.269217724333611
222 N1=CC=CC=C1,-0.10037054511756291
223 C1OCOCO1,-1.8202014594856402
224 O=C(CC/C=C(C)/C)C,0.1681302257194983
225 CC(=O)CCCCCC,0.5512936800949201
226 CC(=O)OCCOCC,0.4962093169428189
227 BrCCCCCC,1.679853713888946
228 CCCCCCN,0.25258819211357664
229 CCCCCCO,0.01954210772389994
230 OCCNCCO,-1.651278013998144
231 OCCOCCO,-2.8506462351830666
232 CCCSCCC,0.7351821769904635
233 CCCCCCCN,0.7235381958267558
234 N#CCCCCC#N,-1.252853030979893
235 CCCCCCCO,0.5272435506827877
236 BrCCCCCCCC,2.362510270487489
237 CCCCCCCCN,1.39577394691553
238 CCCCCCCCO,0.9829666607012196
239 CCOCCOCCO,-2.296665190261531
240 CCCCCCCCC(=O)O,0.1824346304402192
241 CCCCCCCCCC(=O)C,2.055024091587952
242 CCCCCCCCCN,1.8239087409443189
243 OCCOCCOCCO,-2.661812685537261
244 CCCCCCCCCCO,1.8181564120552274
245 CC(C)OC1=CC=CC=C1OC(=O)NC,1.3757179041643317
246 CC(O)(C)C#C,-1.5921767573958667
247 C(Cl)(Cl)(Cl)CO,-0.3010299956639812
248 OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl,2.7772835288524167
249 C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3,2.575118363368933
250 S(=O)(C)C1=CC=C(OP(=S)(OCC)OCC)C=C1,0.8538719643217619
251 CC(C=NOC(=O)NC)(SC)C,2.344861565188618
252 C1=CC=CC(O)=C1C(=O)OC2=CC=CC=C2,2.258848401148215
253 C1=CC=CC(O)=C1C(=O)OCC,0.9136401693252518
254 OC1=C(Br)C=C(Br)C=C1Br,1.7033348097384688
255 OC1=C(C=C(C=C1)N)[N+](=O)[O-],0.6289321377282637
256 C1=CC=CC=C1C(=O)C2=CC=CC=C2,1.0931264652779296
257 C1=CC=CC=C1N(CCO)CCO,-0.608526033577194
258 C1=CC(=CC=C1C=O)N(CC)CC,0.8696662315049939
259 OC1=C(C=CC=C1)O,1.07727454200674
260 ClC1=C(Cl)C=C(Cl)C=C1,1.7825160557860937
261 ClC1=C(C=CC(=C1)Cl)O,1.3233063903751334
262 CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],0.8761483590329142
263 O=CC1=CC(OCC)=C(O)C=C1,0.27818938478745336
264 C1(C=O)=CC(OC)=C(O)C=C1,0.25884840114821495
265 CN(C1=CC=CC=C1)C,0.2765443279648142
266 ClC1=CC([N+](=O)[O-])=CC=C1,0.9244530386074693
267 O=C(C(SP(=S)(OC)OC)CC(=O)OCC)OCC,1.3695721249749762
268 NC1=C(Cl)C=C([N+]([O-])=O)C=C1,0.9355420107730815
269 C1(C=O)=CC=C(C(C)C)C=C1,1.3496924768680636
270 C1=CC=CC=C1NC2=CC=CC=C2,1.6497519816658373
271 C1=CC=CC=C1OCCO,-0.39619934709573634
272 OC1=CC=C(CC)C=C1,1.0700704399154122
273 CC(C=O)CCC,0.7258421507363202
274 CC(=O)CC(=O)C,-0.13033376849500614
275 CCCCCC(=O)OCC,1.2097148359667584
276 CCCC=O,0.6903698325741012
277 CC(=O)OCCCC,0.8096683018297085
278 C1COCCO1,-2.0681858617461617
279 CCCCCCCCCCCCN,3.2549252084179425
280 CCCCOP(=O)(OCCCC)OCCCC,1.448550002027125
281 O=C(CC(=O)C1)CC1(C)C,-1.9138138523837167
282 OC(C)CCl,-0.4132997640812518
283 ClC(=C(Cl)Cl)Cl,1.0021769192542744
284 CC(C1=CC=CC=C1)(O)C#C,0.11182050608167508
285 OC1=C(C=C(C=C1C(C)(C)C)C)C(C)(C)C,2.7825160557860937
286 O=S(C1=CC=CC=C1C([N-]2)=O)2=O.[Na+].[O],-1.9138138523837167
287 C1=CC=CC2C3=CC=CC=C3OC1=2,2.049635145623877
288 C1=CC=CC=C1OC(=O)C2=C(O)C=C(N)C=C2,1.6819366650372385
289 CCN(CC)C(=O)C1=CC=CC(C)=C1,0.24033215531036953
290 CCC([O-])=O.[Na+],-1.69810054562339
291 NCCN1CCNCC1,-1.2304489213782739
292 CCCCOC(=O)CCC(=O)OCCCC,1.712198270069774
293 CCOC(=O)CCCCC(=O)OCC,1.0462403082667713
294 OCCN,-1.530199698203082
295 CC(=O)OCC,-0.41664050733828095
296 N1CC(C)OC(C)C1,-0.5263392773898441
297 CCC1=CC(CC)=CC=C1,1.5100415205751654
298 ClCCCCl,0.00788851221305034
299 CCCCCC(O)=O,-0.4409090820652177
300 CC(=O)OCCCCCC,1.5157001606532141
301 CCCCOCCCC,0.6055483191737837
302 CCCCCCCCCO,1.4034029043735399
303 CCCCCCNCCCCCC,2.3757179041643317
304 C1(C=O)=C(O)C(OC)=CC=C1,1.8013429130455774
305 OC1=CC(OC)=CC=C1,0.2247537402597636
306 COC1=CC=C(C=C1)O,0.05256627811294924
307 COC1=CC=C(OC)C=C1,0.0721165896692931
308 C1=COC2=C1C=CC=C2,0.9244530386074693
309 C(CN(C1)C2)N(C1)C2,-1.187520720836463
310 C(CC(CC1CC23)C2)(C1)C3,2.6861327796308467
311 CCOP(OCC)(=S)SCCSCC,2.0021769192542744
312 [O-]C(N1)=NC(C(C(CCC)C)(CC=C)C1=O)=O.[Na+],1.0423927129399047
313 BrC1=C(C)NC(=O)N(C(C)CC)C1=O,0.14752000636314364
314 OC1=C([N+](=O)[O-])C=CC([N+]([O-])=O)=C1,1.739928612014925
315 ClC1=C(C=CC(=C1)NC(=O)N(C)C)Cl,1.2153827073671246
316 C1=CC(F)=CC=C1OC2=CC=C(F)C=C2,2.261219441515631
317 S=P(OC1=NC(=NC(=C1)C)C(C)C)(OCC)OCC,1.5128616245228135
318 FC1=CC=C([N+](=O)[O-])C=C1,0.6968039425795111
319 C(F)(F)(F)C1=CC(C#N)=CC=C1,0.5543957967264024
320 NC1=CC=C(F)C=C1,0.8181564120552275
321 C1(C=O)=C(Cl)C=CC=C1F,1.2269453066357374
322 NC1=C(C(F)(F)F)C=C(F)C=C1,0.7825160557860937
323 C1(C=O)=C(F)C=CC=C1,1.9625735020593764
324 C1=CC=CC(=C1C(F)(F)F)C#N,0.6073030467403343
325 C1(C=O)=CC(C(F)(F)F)=CC=C1,2.274905478918531
326 CNC1=CC=C(F)C=C1,0.5128616245228135
327 O[C@H]1[C@@]([C@@](C)2C)(C)CC[C@H]2C1,0.38721614328026455
328 O=C(CC1C2)C(C2)(C1(C)C)C,0.9507819773298184
329 CC2(C)OC1(C)CCC2CC1,0.17979854051435976
330 O=[C@](O)[C@@]1(C)[C@]([C@]([C@]([H])2CC3)(C)CCC1)([H])CCC2=C\C3=C(C)/C,2.30715308072277
331 C1COC2=CC=CC=C12,0.16749108729376366
332 O[C@H]1[C@H](CC2)C[C@H]2C1,-0.3074960379132129
333 C1C2C=CC1CC2,0.9746941347352298
334 N1=C(C(=O)O)C=CC=C1C(=O)O,-0.2855573090077737
335 N1=CC(C=O)=CC=C1,0.8153085691824012
336 CCCCC(=O)CCCC,0.6615435063953952
337 C=C(C)C(C)=C,1.0752040042020878
338 O=[C@](O)[C@@]3(C)[C@@]1([H])[C@@](CCC3)(C)[C@]2([H])C(C=[C@@]([C@@H](C)C)CC2)=CC1,2.1040252676409352
339 C1=CC=CC=C1C2=CC(=O)C3=CC=CC=C3O2,1.8041003475907664
340 OC1=C(C)C=C(C)C=C1C,1.0204516252959048
341 C1(C#N)=CC=CC=C1C,0.41793663708829126
342 C1(C=O)=C(C)C=CC=C1,0.3565473235138126
343 C1(=CC=CC=C1)C(=O)[O-].[Na+],-0.5263392773898441
344 OC1=C(C)C=C([N+]([O-])=O)C=C1[N+]([O-])=O,2.0589857562944305
345 C1=CC=CC=C1CCCCC,1.9393021596463882
346 O=C(OC(C)(C)C)C,-0.45024910831936105
347 ClC1=CC(Cl)=CC=C1,1.2628073572952627
348 Cl\C=C\CCl,2.6675615400843946
349 CCCCSCCCC,1.6108339156354674
350 C1(O)=CC(OC)=CC=C1C(=O)C,0.37882371822496486
351 C1(C=O)=C([N+]([O-])=O)C=CC=C1,1.0209070993616736
352 O=CC1=CC=C([N+](=O)[O-])C=C1,1.1752235375244542
353 CC(=O)C(C)C,-1.0
354 OC1=C([N+]([O-])=O)C=CC=C1[N+]([O-])=O,0.6655462488490691
355 BrC1=C(Br)C=CC=C1,1.764471553092451
356 C=CCNC1=CC=CC=C1,0.5686362358410126
357 NC1=CC=C(CC)C=C1,0.22040350874217546
358 CC(C)CC=O,1.4236586497942072
359 CCCCC(=O)C,-0.6304278750250238
360 CC=CC=CC,0.6143937264016879
361 CCCCCCCCCCCC(=O)C,2.7423214251308154
362 [H][C@]1(CC2)C(C)(C)CCC[C@@](C)1[C@@H](CC[C@@](O)(C)C=C)C2=C,3.384049948343599
363 CC[Sn](CC)(CC)CC,4.329754146925876
364 CC(C)C(C)N,-0.5132176000679389
365 CC(C)C(O)C(C)C,-0.146128035678238
366 C1=CC=CC=C1N(C2=CC=CC=C2)C=O,0.8124792791635369
367 CCOC(=O)C(CC1=CC=CC=C1)C(=O)OCC,1.6635402661514704
368 OC1=C(Br)C(Br)=C(Br)C(Br)=C1Br,3.721246399047171
369 OC1=C(I)C=C(I)C=C1I,2.5917600346881504
370 C1(C=O)=C(OC)C=C(OC)C=C1,0.9172146296835499
371 OC1=C(NC(=O)C)C=CC=C1,0.7471469690201069
372 NC1=C(Cl)C=C(C)C=C1,0.595166283380062
373 NC1=C([N+]([O-])=O)C=C(OCC)C=C1,0.8446639625349383
374 C1=CC([N+](=O)[O-])=CC=C1C(=O)OC,0.8827287043442358
375 C1=CC([N+]([O-])=O)=CC=C1C(=O)N,0.09636748391576232
376 C1=CC=CC=C1OC2=CC=C([N+](=O)[O-])C=C2,1.9100948885606022
377 C1=CC=C(CS(=O)CC2=CC=CC=C2)C=C1,0.45842075605341914
378 OC1=CC(NC(=O)C)=CC=C1,-0.8739015978644614
379 OCCN1CCOCC1,-1.3159703454569178
380 ClCC1=CC=C(CCl)C=C1,3.6516951369518393
381 O1C(C)=CC=C1C,0.13076828026902382
382 ClCCCCCCl,0.7471469690201069
383 BrCCCCCCC,2.0856568428805593
384 CCCSSCCC,1.7695510786217261
385 N#CCCCCCCC#N,-0.5888317255942073
386 NC1=C(Cl)C(Cl)=C(Cl)C=C1,1.7328282715969863
387 C1(C=O)=C(O)C=CC(Cl)=C1,2.3080348972326394
388 OC1=CC=C(CCC)C=C1,1.0925886392254138
389 C1(C=O)=C(F)C(F)=C(F)C(F)=C1F,2.2510371387438384
390 C(Cl)(Cl)C(=O)N,-0.2741578492636798
391 CCCCCCC(C)N,1.39577394691553
392 CC(=O)CCCCCCCC,1.5100415205751654
393 CCCCCOCCCCC,1.7033348097384688
394 CC1=COC=N1,-1.2227164711475833
395 CC1=NC=CN1,-0.541579243946581
396 O=C1C3CC2CC1CC(C3)C2,0.3925449767853314
397 CCCCCCC1OC(=O)CC1,0.9746941347352298
398 C1(C=O)=C(O)C=C(OC)C=C1OC,1.832682665251824
399 C1=C(Cl)C(Cl)=CC=C1NC(=O)CC,1.4045037781744258
400 OC1=C(C=C(C=C1C(C)(C)C)C(C)(C)C)C(C)(C)C,3.6345120151091
401 C=CC(Cl)C(Cl),1.1844222516757328
402 C(=O)N(CCCC)CCCC,0.2456516642889812
403 C(O)C#CC,0.8416375079047503
404 CC(C)=CC=C(C)C,1.4647058799572297
405 NC13CC(CC(C3)C2)CC2C1,0.7825160557860937
406 N1=C(O)C(C#N)=C(C)C=C1C,-0.02530586526477026
407 NC1=C(F)C(F)=C(F)C(F)=C1F,0.692503962086787
408 ClC1=CC=C(SCSP(=S)(OCC)OCC)C=C1,3.154901959985743
409 C1=CC=CC=C1P(=O)(C2=CC=CC=C2)C3=CC=CC=C3,0.7144426909922262
410 C=CC(=O)OCCO,1.3829996588791011
411 C#CC(O)CCCCC,2.485452247339714
412 CCCCCCCC(=O)C,0.9706162223147904
413 Cl[C@@H]1CCCC[C@H]1Cl,0.9208187539523752
414 C1=CC=CC=C1OC2=CC=C(O)C=C2,1.575118363368933
415 C=C(C)C(=O)OCCO,-0.24054924828259971
416 C1(Br)=CSC=C1,1.4202164033831899
417 O=CC1=C(Cl)C=C(Cl)C=C1,1.9871627752948278
418 C1=CC=CC=C1SSC2=CC=CC=C2,3.2975694635544746
419 O=C(OCC)C1=CC(N)=CC=C1.OS(C)(=O)=O,0.5199930570428494
420 C(F)(F)(F)C(O)C(F)(F)(F),-0.16136800223497488
421 C=CC(O)CC=C,0.41116827440579273
422 C(O)CC#C,0.28819277095880896
423 CC\C=C/CCO,-0.5797835966168101
424 CC/C=C/CCO,-0.4329692908744057
425 CN1C(C(=O)C)=CC=C1,-0.10720996964786837
426 N1=CC=C(C2=CC=CC=C2)C=C1,0.9829666607012196
427 C1=CC=CC=C1S(=O)C2=CC=CC=C2,0.3645162531850879
428 C=CC(=O)OCC(O)C,1.585026652029182
429 N1=C(N)C=CC(Br)=C1,-0.008600171761917567
430 CCOP(=O)(CC1=CC=CC=C1)OCC,-0.16731733474817606
431 N1=CC=C(C(=O)C)C=C1,-0.14301480025409505
432 C1=CC(Cl)=CC=C1C(=O)OC,1.193820026016113
433 CCCCOC1=CC=CC=C1,1.4202164033831899
434 C1=CC(C#N)=CC=C1C(=O)OC,0.5376020021010439
435 OC1=C(O)C(Cl)=C(Cl)C(Cl)=C1Cl,2.290730039024169
436 C1=C(C(=O)CBr)C(OC)=CC=C1OC,2.593459819566045
437 CCCC[Sn](CCCC)(CCCC)CCCC,3.886056647693163
438 C#CC(C)(O)C(C)C,-0.26245108973042947
439 C1=CC=C2C3=CC=CC=C3N(C2=C1)C=C,4.779891911959945
440 C1=C(N)C=CC=C1OCC2=CC=CC=C2,1.3381873144627388
441 O=C(NC)OC1=CC=CC(C2)=C1OC2(C)C,2.4190750243243806
442 CC(OC)(C)C,-0.8819549713396004
443 C=CCCCCCCC=C,2.677780705266081
444 C1=CC(O)=CC=C1/N=N/C2=CC=CC=C2,2.221848749616356
445 C1=C(I)C(O)=C(I)C=C1C#N,1.7375489102695705
446 C1=C(Br)C(O)=C(Br)C=C1C#N,1.3419886033428876
447 O=[C@](O)[C@@]3(C)[C@@]2([H])[C@@](CCC3)(C)C1=C(CC2)C=[C@@]([C@@H](C)C)C=C1,2.1555228242543185
448 C=CCC1=CC=CC=C1O,0.9507819773298184
449 C1(C=O)=C(O)C=CC(Br)=C1,2.1897674820049158
450 C=C(CCl)C(Cl),2.8181564120552274
451 C1=C(Cl)C(O)=C(Cl)C=C1C#N,0.889410289700751
452 CCCCOC(=O)C1=CC=C(C(=O)OCCCC)C=C1,2.673664139071249
453 C1=CC(O)=CC=C1OC2=CC=C(O)C=C2,1.5436339668709569
454 C1(Cl)=CC=CC(Cl)=C1C(=O)N,-0.39269695325966575
455 CCCCCCCCCCN,2.183758700008217
456 CNC(=O)OC1=CC(C)=C(N(C)C)C=C1,2.028724151261895
457 N1=C(Br)NC(Br)=C1Br,1.6968039425795112
458 CCOP(=S)(OC1=CC=C(C=C1)[N+](=O)[O-])C2=CC=CC=C2,3.614393726401688
459 OC(C)CC#C,0.3798639450262425
460 OC1=C(O)C=C(Cl)C=C1,1.9625735020593764
461 C1(O)=CC(O)=CC=C1C(=O)OC,0.5654310959658013
462 N1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl,2.728158393463501
463 C1[C@H](C[C@H]([C@@H](C1)C(C)C)O)C,0.9172146296835499
464 C1=CN=CN1S(=O)(=O)C2=CC=C(C)C=C2,0.7258421507363202
465 C1=C(C(=O)C)C(Cl)=CC(Cl)=C1,1.1617807780923741
466 CCCCCCCCC#N,1.4236586497942072
467 NC1=CC(C(F)(F)F)=C(F)C=C1,0.7746907182741372
468 [C@H]1(CCCC[C@H]1O)C2=CC=CC=C2,0.5985994592184558
469 C=C(C)C(=O)OCCOCC,0.7569619513137056
470 OC1=C(C)C(C)=CC=C1C,1.2204035087421754
471 CCCCCCCCCCCC#N,2.625251653989896
472 C1(OC)=CC=CC=C1C(=O)N,0.10017949757290372
473 C1(Cl)=CC(Cl)=CC=C1C(=O)N,0.29843201494407257
474 C=C(C)C(=O)OCC1OCCC1,0.6903698325741012
475 OC1=C(OC)C=C(Cl)C(Cl)=C1,1.6345120151091004
476 C=C(C)C(=O)OCC1=CC=CC=C1,1.576754126063192
477 C=CC(=O)OCCCCCC,2.1487416512809245
478 CC(C)(C)C1=CC=C(OC(=O)NC)C=C1,1.3169529617611504
479 C1=CC=CC=C1CN2CCNCC2,0.5702477199975919
480 N1=CC=CC(=C1)CCCO,-0.03742649794062367
481 CCCCCCCCCCCCCN,3.484126156288321
482 C1=CC=CC(N)=C1C(=O)C2=CC=C(Cl)C=C2,2.0385789059335515
483 C1(Cl)=CC=C(Cl)C=C1C(=O)OC,1.1655792963184675
484 S=P(OC1=NC(=C(C=C1Cl)Cl)Cl)(OCC)OCC,3.042392712939905
485 C1(OC)=CC(C=O)=CC(Br)=C1O,0.5883802940367698
486 C=CC(=O)OC1CCCCC1,2.0177287669604316
487 CCOC(=O)N(C(=O)OCC)C(=O)OCC,1.2441251443275085
488 OC1=C(O)C=C(Cl)C(Cl)=C1,2.303643611266668
489 NC1=C(Cl)C(Cl)=CC(Cl)=C1Cl,2.9318141382538383
490 N1=C(C2=CC=CC=C2)C=CC=C1C3=CC=CC=C3,3.041914151478915
491 ClC1=CC(Cl)=C([N+]([O-])=O)C=C1[N+]([O-])=O,3.7166987712964503
492 CCC(C)C(C)C=O,0.8538719643217619
493 C(O)C#CCCCCCCC,2.158640529545145
494 N1=C(O)C=CC(Cl)=C1,-0.9444826721501687
495 CC(C)SSC(C)C,1.2572748686953017
496 C1(C=O)=C(OC)C=C(OC)C(OC)=C1,0.5985994592184558
497 C=C(C)C(=O)OC(C)C,0.5287082889410615
498 C=CC(O)CCC,0.5171264163912462
499 OC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1,2.752026733638193
500 C1=CN=CC=C1CCC2=CC=NC=C2,0.08618614761628333
501 C1C(=O)N(CC)C(=S)N(CC)C1=O,-1.3521825181113625
502 COC(=O)C1=CC=C(C(=O)OC)C=C1[N+]([O-])=O,1.563837352959244
503 C1=CC(Cl)=CC2N=C(S)SC1=2,1.7986028756795485
504 COC(=O)C1=CC=C(C(=O)OC)C=C1N,1.3695721249749762
505 CCSCCSCC,0.39685562737981767
506 CN(CCCCl)C.[H]Cl,0.07520400420208784
507 C1=C(C(=O)C)C=C([N+]([O-])=O)C(Cl)=C1,1.5590909179347823
508 CC1=CC(Cl)=NC(N)=N1,0.00788851221305034
509 CC1=C(OC)C=CC=C1OC,0.8761483590329142
510 N1=C(N(C)C)C=CC=C1,-0.01703333929878037
511 CC(C)(C)CN,-0.7363965022766424
512 O=[C@](O)[C@@]3(C)[C@@]1([H])[C@@](CCC3)(C)[C@]2([H])C(C[C@](C=C)(C)CC2)=CC1,2.540607512240769
513 C1(N)=CC=C(Cl)C=C1C#N,0.728158393463501
514 ClC(Cl)(C(C)(O)C)Cl.ClC(Cl)(C(C)(O)C)Cl.[H]O[H],0.4412914294668343
515 CCCCCCCCCCC(=O)C,2.193820026016113
516 C1=C(/C=C/C=O)C=CC(N(C)C)=C1,1.4353339357479107
517 C(C(=O)O)[N+]1(=CC=CC=C1).[Cl-],0.030118356253500032
518 ClC1=C([N+]([O-])=O)C(Cl)=C([N+]([O-])=O)C(Cl)=C1,3.087246696328677
519 ClC1=CC=C([N+](=O)[O-])C=C1C=O,1.679853713888946
520 N#CC1=C(Cl)C=CC=C1C,1.0017406615763014
521 N1=C(Br)C(O)=CC=C1,-0.43136376415898736
522 N1=C(Cl)C(O)=CC=C1,-0.6812412373755872
523 C#CCN(CC#C)CC#C,-0.35410843914740087
524 CCOC(OCC)CN(C)CC(OCC)OCC,-0.3820170425748684
525 NCCCN1CCN(CCCN)CC1,-1.1903316981702914
526 OC(CC/C=C(C)/CC/C=C(C)\C)(C)C=C,2.191789027075778
527 ClCCN1CCCC1.[H]Cl,0.045757490560675115
528 CCCCCCCCCCCN,2.910094888560602
529 C#CC(O)CCCC,1.8041003475907664
530 C1(C=O)=CC=C(OCC)C=C1,0.728158393463501
531 O=C(C(C(C1C2)(C)C)(C2)C)C1Br,0.5287082889410615
532 CC(C)=CC1C(C)(C)C1C(=O)OCC2=COC(CC3=CC=CC=C3)=C2,4.739928612014925
533 CCOP(=S)(OCC)SCSC(C)(C)C,4.336299074610352
534 BrC(Br)C1=C(C(Br)Br)C=CC=C1,2.9829666607012197
535 C1=C(C(=O)C)C(Cl)=C(Cl)C(Cl)=C1,2.048176964684088
536 C1(OC)=C(OC)C(OC)=CC=C1C(=O)C,0.0236500209967266
537 CCOC(=O)C(Cl)C(=O)OCC,2.3115801779972895
538 CCNCC1=CC=CC=C1,0.37468754903832613
539 ClC1=CC=CC=[N+]1C.[I-],0.10846254232743552
540 C1=CC(Br)=CC=C1C(=O)C2=CC=CN=C2,1.109020403010311
541 C1=CC=CC=C1C(=O)C2=CC=NC=C2,0.2502636844309389
542 CC1(C)CCC(C)(C)O1,-0.11727129565576427
543 N1=C([N+]([O-])=O)C(O)=CC=C1,-0.07554696139253074
544 C1(CC)=CC=CC(CC)=C1N(COC)C(=O)CCl,1.7328282715969863
545 NC1=CC=C(CCCCCCCC)C=C1,3.2335871528876003
546 CSC(C)=NOC(=O)NC,1.8860566476931633
547 N1=C(O)C=CC=C1Cl,-0.21748394421390624
548 NC1=NN=C(C)C(C)=N1,-0.884795363948981
549 O=CC1=CC=C(N(CC)CC)C=C1O,1.5575202309355514
550 N1=C(C)C=CC=C1Cl,-0.2600713879850748
551 C#CC(CCC(C)C)(C)O,0.4571745730408201
552 CC1=C(C)OC(C)=N1,-0.6063813651106049
553 CC(=O)C(C)CN(C)C,1.1817741063860445
554 C1=CC=C(Br)C=C1C(=O)N,0.33441900898204685
555 O=C(C(=NOC(=O)NC)SC)N(C)C,1.5100415205751654
556 NC1=C(C(C)C)C=CC=C1C(C)C,1.0639892042847905
557 [Na+].[N-]=[N+]=[N-],1.0757207139381184
558 C[N+](C1=CC=CC=C1)(C)C.[O-]S(=O)(=O)OC,-0.0
559 CC(C)(O)C(F)(C(F)F)F,-0.5611013836490559
560 CCC(N)C,-0.5751878449276611
561 COCCCNCC1=CC(OC)=C(OC)C(OC)=C1,0.2967086218813386
562 BrCC1OCCCC1,-0.06069784035361165
563 NC1=CC=C(CCCCCCCCCC)C=C1,3.575118363368933
564 NC1=CC=C(OCCCCCC)C=C1,1.8068754016455384
565 C1([N+](=O)[O-])=CC(Cl)=CC=C1C(=O)OC,0.8927900303521317
566 C1(C=O)=C([N+](=O)[O-])C=CC(O)=C1,0.6003262785189618
567 O=C(C(C1=CC=C(C=C1)Cl)C(C)C)OC(C2=CC=CC(=C2)OC3=CC=CC=C3)C#N,4.91721462968355
568 C1=CC=C(OC2=CC=CC=C2)C=C1COC(=O)C3C(C)(C)C3C=C(Cl)Cl,4.388276691992658
569 CCSCCCCSCC,1.4685210829577449
570 CCCCCCCCOC1=CC=CC=C1NC(=O)C,2.7670038896078464
571 C1=CC(C(C)(C)C)=CC=C1C(=O)N,0.744727494896694
572 CSCCCCCCSC,1.2471835688117285
573 CC(O)C#C,0.7772835288524167
574 C1C(=CC=C[N+]=1CC2C=CC=CC=2)S(=O)(=O)[O-],-0.9854264740830017
575 C1=CC(C(C)(C)C)=CC=C1OC2=CC=CC(C=O)=C2,2.838631997765025
576 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,6.375717904164332
577 C1=C(C=O)C=CC=C1OC2=CC(Cl)=C(Cl)C=C2,2.9507819773298185
578 [Na+].O.O.[O-]C1=C([N+]([O-])=O)C=C([N+]([O-])=O)C2=CC=CC=C12,1.8386319977650252
579 CC(C)(C)C1=CC=C(C=C)C=C1,2.51427857351842
580 O=P(OCC)(SCCSCC)OCC,1.2083093509798821
581 ClCC1=CC(C=C)=CC=C1,2.692503962086787