Testset.csv

,Unnamed: 0,input,Eb
0,326,C=Cc1cc(C)cs1,-0.1181882799999698
1,2928,Oc1cc2c([nH]1)OCO2,-0.3780481900000154
2,53,O=C(O)[C@H](O)CO,-0.4057791299999849
3,2264,NC=O,-0.5848128899999949
4,2406,OC1=COC(O)=CO1,-0.3598645800000213
5,553,O=C1NC(=O)C(=O)C(=O)N1,-0.4013340500000026
6,2456,NC1=COC(C(=O)O)=CO1,-0.6462642600000379
7,96,[O][S](O)c1ccccc1,-0.5714224099999683
8,1895,Oc1ccc(F)c2c1ONO2,-0.2812346999999988
9,1515,CC(=O)c1cncc(Cl)n1,-0.4980460900000309
10,3484,N[C@@H]1C=CSC=C1O,-0.6425869600000169
11,314,ClC(Cl)(Cl)c1csc(C(Cl)(Cl)Cl)c1,-0.2167220100000122
12,2775,N[C@@]12C(=O)O[C@@H]1[C@@H]1O[C@@H]12,-0.5818099100000325
13,3676,Oc1c[nH]cc1C(Cl)(Cl)Cl,-0.3613458800000444
14,3795,C#CC1=COC=CC1,-0.3056120400000282
15,1438,O=C(O)c1nccnc1Cl,-0.6355677700000228
16,653,CNc1cscc1O,-0.4753800400000045
17,2578,C#Cc1ccc(C(Cl)(Cl)Cl)[nH]1,-0.1922738499999923
18,644,CNc1ccsc1N,-0.4116224100000067
19,2569,O=C(O)c1cc(O)c[nH]1,-0.6523720700000126
20,1316,Cc1cnc(C(F)(F)F)cn1,-0.1477871600000071
21,2368,C=CC1=CSC=C[C@H]1F,-0.4376368399999819
22,1226,C=CC1=CC=C[C@H]1C#N,-0.5467621200000394
23,273,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,-0.0728405100000486
24,1082,Nc1cc(C(F)(F)F)cs1,-0.2428427900000258
25,367,O=[N+]([O-])c1ncc[nH]1,-0.4323740900000246
26,2029,COc1csc(C(Cl)(Cl)Cl)c1,-0.2378628100000241
27,305,C[N+](=O)[O-],-0.3131265800000165
28,4077,O=C(O)C1=COC=C(C(=O)O)O1,-0.4557643000000269
29,1431,ClC(Cl)(Cl)c1cncc(C(Br)(Br)Br)n1,-0.1900655199999903
30,2003,Nc1c(Cl)ccc2c1ONO2,-0.000672800000018
31,4128,COC1=COC=C(N)O1,-0.2916574200000354
32,2141,O=C(O)c1ccsc1C(F)(F)F,-0.722348420000003
33,1213,N[C@H]1C=CC=C1O,-0.4687076600000353
34,2606,Nc1c[nH]cc1[N+](=O)[O-],-0.6105864100000247
35,2315,N#C[C@@H]1C=CSC(C(=O)O)=C1,-0.5160219900000129
36,2711,N#C[C@@]1(O)[C@@H]2O[C@@H]2[C@@H]1O,-0.4360005000000342
37,3187,N=C1[CH]C(=O)N[C](N)N1,-0.8550486100000398
38,1670,COc1cc(C(Br)(Br)Br)cs1,-0.3014817600000015
39,3452,Oc1c[nH]cc1F,-0.2946528300000182
40,4075,C#CC1=C(C)SC=CS1,-0.2738769800000113
41,2774,O=C1NC=CCOC1=O,-0.6057461800000397
42,3643,Oc1ccc(F)[nH]1,-0.1758053000000359
43,3549,Cn1c(F)ccnc1=O,-0.698854539999985
44,1698,C#Cc1cc(C(Br)(Br)Br)cs1,-0.2483841300000335
45,3259,N#Cc1[nH]ccc1C(Cl)(Cl)Cl,-0.5290593899999863
46,3733,Fc1cc(C(Cl)(Cl)Cl)c[nH]1,-0.0299694499999816
47,2570,Cn1cccc1C(Cl)(Cl)Cl,-0.2208822800000121
48,216,OCC(O)CO,-0.5368976800000382
49,3992,N#CC1(C#N)CSCCS1,-0.4421328399999993
50,2718,O=C1C(=O)N2C[C@@H]2[C@@H]1O,-0.4463033600000301
51,2401,O=C(O)C1=COC(O)=CO1,-0.615546710000018
52,3963,COC1=CC=C[C@H]1F,-0.3166179599999736
53,1641,C=Cc1cc([N+](=O)[O-])cs1,-0.5101544099999842
54,3618,C=Cc1c[nH]cc1N,-0.4513721899999723
55,2460,C#Cc1c[nH]c([N+](=O)[O-])c1,-0.4449458800000059
56,547,c1cscn1,-0.5693630500000495
57,3111,Nc1n[nH]c(C=O)c1N,-0.5988633599999957
58,788,Nc1ccc(C=O)cc1,-0.7075828600000023
59,2458,FC1=C(F)SC=CC1,-0.2254721399999937
60,3857,O=C(O)C1=C[C@H](O)C=CS1,-0.5707064900000205
61,2530,C#Cc1c[nH]cc1C=C,0.1596208500000102
62,3957,C#CC1=CC=C[C@H]1N,-0.6151563600000145
63,703,Nc1ccc(C(=O)O)s1,-0.8090676100000564
64,2634,Cc1ocnc(=O)c1F,-0.6524370300000157
65,3493,CC(=O)n1ncnc1N,-0.4651946900000325
66,118,Cc1cc(Cl)c(Cl)cc1Cl,-0.0940661000000204
67,1747,N#CC1=CCC=C1N,-0.5432840800000065
68,3051,Nc1n[nH]nc1[C@H]1CO1,-0.4875649600000145
69,3260,NC(=O)c1cc(N)c[nH]1,-0.8077503000000092
70,1549,N#Cc1cccc2c1ON(C#N)O2,-0.4545849699999849
71,2084,Oc1sccc1C(F)(F)F,-0.2923547900000471
72,1884,Nc1cc(Cl)c2c(c1)ONO2,-0.0242667700000254
73,3462,Nc1ccc(O)[nH]1,-0.3321094500000185
74,2938,COc1concc1=O,-0.6342122100000438
75,3913,CO[C@@H]1C=CSC(F)=C1,-0.1575981300000251
76,1304,Nc1cnc(N)cn1,-0.4272653200000036
77,3144,c1nnn(C[C@H]2CO2)n1,-0.2870379500000126
78,758,CCS([O])([O])O,-0.6133215099999916
79,2294,C#CC1=C(C#N)C=CC1,-0.5799155499999813
80,3581,Cc1cc(=O)nc(F)[nH]1,-0.8215154000000098
81,16,COc1cccc(Cl)c1Cl,-0.0936499900000171
82,3136,Cn1nncc1NC=O,-0.4994298299999968
83,2478,C#Cc1ccc(C#N)n1C,-0.5203234100000316
84,1460,O=c1[nH]ccnc1C(F)(F)F,-0.5151890999999864
85,2985,COc1cccnc1F,-0.3133322000000476
86,2668,C/N=c1\cc[nH]cc1F,-0.2547141400000043
87,285,C1CO1,-0.3912439500000175
88,3120,C[C]1N=C([NH])NC(=O)N1,-0.4652569700000413
89,1198,C#CC1=CC=C[C@H]1[N+](=O)[O-],-0.3685264500000471
90,2600,Nc1c[nH]c(O)c1,-0.5030770600000096
91,2776,N=C1O[C@H]2CC(=O)[C@@H]1O2,-0.4417289799999935
92,2326,COC1=C([N+](=O)[O-])SC=CS1,-0.5566767599999878
93,3030,NC(=O)n1cncc1N,-0.4763514800000052
94,2451,C=Cc1cc[nH]c1F,-0.1639263400000175
95,2387,C#CC1=COC(C(=O)O)=CO1,-0.5866887899999824
96,2213,Nc1ccc(C(F)(F)F)s1,-0.2810422200000175
97,2246,Cl/C=C/Cl,-0.0370388199999922
98,1454,O=c1[nH]ccnc1[N+](=O)[O-],-0.6338834100000099
99,1932,N#CN1SNc2cc(Cl)ccc21,-0.5527605199999925
100,4007,FC1(F)CSCCS1,-0.2869997500000067
101,2297,C#CC1=C(C#N)CC=C1,-0.5960576300000184
102,964,c1nnn[nH]1,-0.5239652799999988
103,109,Clc1ccc2[nH]nnc2c1,-0.0190871300000026
104,1669,C#Cc1cc([N+](=O)[O-])cs1,-0.4582489800000076
105,2481,Cc1c(F)ccn1C,-0.2857690499999989
106,488,O=[N+]([O-])c1ccsc1[N+](=O)[O-],-0.34027997000004
107,2714,O=C[C@@]1(O)[C@@H]2N=CO[C@@H]21,-0.3867827600000169
108,2932,N=C1OC(=O)[C@H]2OC[C@@H]12,-0.3893239000000221
109,3552,Cn1cnc(=O)c(F)c1,-0.8217237800000134
110,3160,C/N=C(\N)c1conn1,-0.5785747400000218
111,1258,C=Cc1cncc(=O)[nH]1,-0.6787622200000101
112,1197,C#CC1=CC=C[C@@H]1N,-0.6081173800000101
113,3468,NC1=CCC(F)=CS1,-0.2375992200000212
114,440,CN(C)C(N)=O,-0.7705442000000176
115,493,COCN(C)C=O,-0.668575379999993
116,3215,N=CN[C]1N=C(O)[CH]N1,-0.2991510399999697
117,1730,O=[N+]([O-])c1cccs1,-0.4569838799999957
118,446,CCC,0.1518721000000198
119,3901,O=C(O)C1=CCC(O)=CS1,-0.5868721699999924
120,3384,O=C(O)c1c[nH]c(C(Cl)(Cl)Cl)c1,-0.6464434999999753
121,2802,Oc1cnc(O)c(O)c1,-0.3241170199999885
122,1762,COC(=O)OC,-0.4875151599999867
123,2560,COc1cc[nH]c1O,-0.4021099700000263
124,2474,C#Cc1cc[nH]c1C=C,0.0696452599999588
125,1893,Nc1cc(F)c2c(c1)ONO2,-0.1534869000000185
126,1794,OC1=COC(O)=CC1,-0.4374127799999883
127,4107,CC1=COC=C(C)O1,-0.3146989700000233
128,1675,Cc1ccc(Cl)s1,-0.1651850599999988
129,1749,COC1=C[C@H](F)C=CO1,-0.4776795500000332
130,2073,COc1cscc1Cl,-0.2237648800000045
131,1445,CNc1nccnc1Cl,-0.2287477800000488
132,2480,NC(=O)c1cc[nH]c1O,-0.695166630000017
133,973,C1[C@H]2[C@@H]3[C@H]2[C@@H]2[C@H]1[C@H]32,0.0607007899999985
134,481,O=C1NCCO1,-0.6382179599999631
135,535,C=C(Cl)C#N,-0.4016198600000109
136,1842,COc1cccc(F)c1,-0.2086858800000186
137,235,Cc1cc(F)cs1,-0.2205991499999982
138,2869,NC(=O)Oc1ccoc1,-0.5992202300000145
139,2359,NC1=CSC=CS1,-0.3848634699999707
140,800,FC(F)(F)c1ccccc1Cl,-0.2019551900000351
141,2936,N#CCC(=O)COC=O,-0.4327811200000155
142,384,O=C1C(F)=C(F)C(=O)C(F)=C1F,-0.2874282800000003
143,1858,O=[N+]([O-])c1ccc([N+](=O)[O-])[nH]1,-0.3219528000000196
144,2098,Fc1cscc1C(F)(F)F,-0.1907703499999797
145,1939,Fc1cc(Cl)c2c(c1)ONO2,-0.145836279999969
146,3742,N#Cc1cc(F)c[nH]1,-0.4813492899999687
147,3692,C#Cc1cc(O)c[nH]1,-0.3976129300000082
148,1983,O=[N+]([O-])N1Oc2ccc(Cl)cc2O1,-0.3052061200000366
149,1322,C#Cc1cncc(C)n1,-0.5173209300000394
150,1241,NC(=O)C1=CC=C[C@H]1O,-0.731609570000046
151,1994,ON1Oc2ccc(F)cc2O1,-0.1858102700000188
152,263,C=C(C)C#N,-0.4732354600000406
153,1776,CC1=CSC=C[C@H]1F,-0.4759749900000543
154,1596,N#Cc1cc(Cl)cc2c1ONO2,-0.5045058100000404
155,1919,N#Cc1ccc(Cl)s1,-0.531756630000018
156,826,Clc1cncc(Cl)c1,-0.1005887500000142
157,3126,C[C]1N=C(NC=O)[N]N1,-0.708432490000007
158,2671,CC(=O)Oc1ccon1,-0.4289312400000256
159,2687,c1onc2c1OCOC2,-0.5277449099999956
160,1846,NC1=C(F)OC=CC1,-0.2128691700000331
161,3363,NC1=C(O)OC=CC1,-0.3680043400000272
162,3946,O=C(O)c1ccc(O)cc1,-0.6244237500000338
163,2819,N#CC[C@H](O)C(=O)C=O,-0.4894640500000378
164,347,O=[N+]([O-])C(F)([N+](=O)[O-])[N+](=O)[O-],-0.0723100200000317
165,3221,NC(=O)n1cnc(N)c1,-0.6493620800000315
166,827,CC(=O)c1ccccn1,-0.5256141000000412
167,2996,O=COCc1cocn1,-0.4591406300000358
168,3213,CC(=O)[C]1N=C(N)[N]N1,-0.4955785100000298
169,3625,Fc1cc[nH]c1,-0.2602625899999964
170,701,C=Cc1ccsc1Cl,-0.2128045900000188
171,2525,Fc1ccc(F)[nH]1,-0.0970532900000193
172,2047,C=Cc1cscc1Cl,-0.1589421500000014
173,816,Fc1ccc(F)cc1,-0.1733741300000133
174,1205,C#CC1=CC=C[C@@H]1C#N,-0.5419078900000045
175,2743,O=CC(=O)[C@H]1CC(=O)N1,-0.520516299999997
176,2878,N#C[C@@H]1OC[C@H](O)C1=O,-0.4197511800000484
177,1161,C#Cc1sccc1C#N,-0.546757389999982
178,1717,O=[N+]([O-])C1=C(O)CC=CO1,-0.5983087799999964
179,3430,Fc1c[nH]c(F)c1,-0.2097655799999813
180,2599,CNc1ccc(F)[nH]1,-0.1984298200000012
181,484,CC(C)S,-0.2600279000000114
182,404,CC(=O)O[N][O],-0.4355968099999927
183,1184,N#C[C@@H]1C=CC=C1C(=O)O,-0.7534762799999726
184,2242,C=Cc1cc(C#N)cs1,-0.5587517399999911
185,3577,Cc1cnoc(=N)c1F,-0.1561895800000456
186,505,Cc1ccc(F)s1,-0.1924269099999946
187,395,Cc1c[nH]c(=O)[nH]c1=O,-0.5355340600000318
188,1997,C#Cc1c(Cl)ccc2c1ONO2,-0.0393909900000437
189,1158,CC(=O)c1sccc1N,-0.702836340000033
190,224,CCc1cccs1,-0.1065047699999865
191,1203,C#C[C@@H]1C=CC=C1[N+](=O)[O-],-0.5356854300000009
192,358,N#Cc1cccc(C(F)(F)F)c1,-0.4639956999999981
193,1439,ClC(Cl)(Cl)c1cnccn1,-0.1417177499999979
194,3270,O=C(O)c1[nH]ccc1O,-0.7176091200000201
195,394,CC(C)(C)OCl,-0.1540717199999903
196,3037,c1nnnn1C[C@H]1CO1,-0.5857076500000176
197,1084,N#Cc1sccc1F,-0.5236356100000421
198,423,CN=C=S,-0.1801829400000087
199,2911,N=C1OC(=O)[C@@]2(O)C[C@@H]12,-0.4200540700000488
200,233,Cc1cscc1[N+](=O)[O-],-0.4978483900000015
201,1620,CC(=O)c1csc(O)c1,-0.6353439199999684
202,900,c1ccc2[nH]cnc2c1,-0.694539519999978
203,2967,O=CCOc1cnoc1,-0.2865076599999838
204,2251,O=[N+]([O-])c1cc(Cl)c2c(c1)ONO2,-0.4380545700000198
205,1532,Clc1cnc(C(Br)(Br)Br)cn1,-0.0181836399999895
206,2347,C#CC1=C(C(=O)O)SC=CS1,-0.6791519999999878
207,1568,C#Cc1cncc(C#C)n1,-0.4881367000000409
208,219,Cc1cscc1C(Cl)(Cl)Cl,-0.2031691300000204
209,2831,Nc1occc(=O)c1O,-0.7876318900000285
210,1783,Nc1cc[nH]c1O,-0.5439159400000335
211,3813,N#C[C@@H]1C=COC=C1N,-0.5282768900000008
212,1400,COc1ccsc1C(=O)O,-0.6181879199999969
213,953,O=CCCl,-0.3157770999999911
214,3683,C#CC1=COC=C[C@H]1C#N,-0.5531581099999983
215,2253,Fc1cc(F)c2c(c1)ONO2,-0.1398774900000319
216,1914,N#Cc1cscc1Cl,-0.5522216399999706
217,99,C[C@H]1CCC(=O)O1,-0.6204502199999808
218,2919,O/N=C1\[C@H]2O[C@H]2[C@@]12CO2,-0.314980509999998
219,2708,O=C(CO)c1cnco1,-0.5816512700000089
220,1089,N#Cc1cccc2c1NSN2,-0.5598460900000362
221,921,CCSCCCl,-0.1727422200000319
222,1118,FC(F)(F)c1cccs1,-0.1989198200000146
223,403,BN(C)C,-0.1353283700000247
224,2750,C[C@@H]1OC(=O)[C@H](C#N)O1,-0.4134132099999874
225,485,Cc1cscc1C#N,-0.564516679999997
226,260,[O]S([O])(O)CC(=O)O,-0.3938031200000296
227,3057,Cc1nc(=O)[nH]c(=N)[nH]1,-0.779099570000028
228,2327,OC1=CSC(C(Cl)(Cl)Cl)=CS1,-0.2390783899999746
229,2138,N#Cc1cscc1N,-0.5534724100000119
230,2649,Cc1cc(F)c(N)cn1,-0.1217839400000002
231,528,CO[N+](=O)[O-],-0.1961552900000072
232,824,O=C1SCCS1,-0.533874279999992
233,3383,FC1=COC=C(F)C1,-0.1554593400000214
234,345,FC1=C(F)C(F)(F)C(F)(F)C(F)=C1F,-0.1152341399999841
235,406,[O]N1[CH]C=NC=C1,-0.5101296500000103
236,3298,N#CC1=C(F)SC=CC1,-0.5771011200000089
237,3016,Cc1c[nH]cc(F)c1=O,-0.8862515699999847
238,764,O=C1CC(=O)NC(=O)N1,-0.504674609999995
239,2862,O=Cc1nc(CO)co1,-0.5199384000000009
240,2846,O=C1C=CNC(=O)[C@@H]1O,-0.5754314100000215
241,2522,O=[N+]([O-])C1=CCC=C([N+](=O)[O-])S1,-0.3243801500000245
242,2020,Nc1ccsc1C(Cl)(Cl)Cl,-0.4225438700000268
243,1147,C=Cc1cc(O)cs1,-0.3974269100000356
244,639,FC(F)(F)c1csc(C(F)(F)F)c1,-0.1435059099999875
245,540,c1ccc2nnccc2c1,-0.6984380299999771
246,3224,Nc1cnc(=O)[nH]c1N,-0.9167299599999978
247,3773,C=CC1=CC=C(F)C1,-0.1732180700000185
248,3512,CC[N]C1=NC=N[N]O1,-0.587556080000013
249,2637,Nc1coc(=O)cc1F,-0.6551125400000046
250,696,N#Cc1cncc(Cl)n1,-0.4315930399999956
251,231,COc1cccs1,-0.3911680499999761
252,1073,COc1cscc1C(Cl)(Cl)Cl,-0.2425290200000347
253,3113,CNc1cnc(=O)[nH]n1,-0.7779067699999871
254,3908,C[C@@H]1C=CSC=C1O,-0.3034413599999936
255,2317,O=[N+]([O-])C1=CC=C(F)C1,-0.5208506499999999
256,1617,CC(=O)c1sccc1F,-0.6680328799999984
257,4095,C=CC1=C(O)OC=CO1,-0.3122671699999841
258,2173,Nc1cc(Cl)cs1,-0.229831020000006
259,312,O=C(O)c1cscc1C(=O)O,-0.7240278499999704
260,2135,COc1ccsc1O,-0.436519120000014
261,2824,Cc1ncc(O)c(=O)o1,-0.4564188500000057
262,1372,COc1ccc(C(F)(F)F)s1,-0.2023369700000046
263,1393,CC(=O)c1sccc1[N+](=O)[O-],-0.5667008600000258
264,2524,Nc1c[nH]c(C(=O)O)c1,-0.7719119400000238
265,2104,COc1ccsc1C(Br)(Br)Br,-0.3273582400000236
266,1387,O=[N+]([O-])c1cc(C(F)(F)F)cs1,-0.3801531500000124
267,722,FC(F)(F)c1cnc(Cl)cn1,-0.1656521699999871
268,1707,OC1=CC=C(F)C1,-0.2173251800000457
269,659,CCc1ccc(C#N)s1,-0.573464940000008
270,3063,C[C]1N=C(N)[N]OC1=N,-0.3455727500000023
271,3347,COC1=CC=C(O)C1,-0.3289726900000289
272,1754,OC1=C(F)C=CC1,-0.2713851699999736
273,3591,Nc1c[nH]cc(F)c1=O,-0.8600302699999816
274,3424,C#Cc1c(C#N)ccn1C,-0.6252001000000291
275,83,O=C1CNC(=S)N1,-0.4317718899999931
276,2703,Cc1cc(O)noc1=O,-0.5840244099999836
277,1449,C/N=c1\[nH]ccnc1C#N,-0.6206524899999977
278,552,CC[C@H](C)S,-0.272815530000031
279,1998,Fc1ccc(C(Br)(Br)Br)s1,-0.0950707500000476
280,4042,CNC1=CSC(F)=CS1,-0.2932685900000251
281,1769,OC1=CC=C[C@H]1F,-0.3272708200000238
282,383,C=NO,-0.2583885699999939
283,1379,CCc1sccc1C#N,-0.5442057199999795
284,1801,C#CC1=C[C@H](F)C=CO1,-0.4688475200000255
285,2684,O=C1OC[C@]2(CN2)C1=O,-0.5240804299999695
286,3732,O=[N+]([O-])c1cc[nH]c1,-0.5710960799999896
287,3845,N#CC1=CSC(N)=CC1,-0.5983704400000249
288,3604,Cc1nc(F)cc(=O)[nH]1,-0.612231080000015
289,3062,Cn1nncc(N)c1=O,-0.5284905700000024
290,665,COc1ccsc1[N+](=O)[O-],-0.5673586600000249
291,2931,O=C1OC[C@@]12CN=CO2,-0.423646720000022
292,2118,CNc1ccc(C#N)s1,-0.7073828100000412
293,662,C#Cc1csc(C=C)c1,-0.2057561199999895
294,999,CN1C(=O)C(=O)N(C)C1=O,-0.4211559700000009
295,2861,O=Cc1cc(O)c(O)[nH]1,-0.6919872000000282
296,318,C#Cc1ccsc1C#C,-0.0363877199999933
297,2299,NC(=O)C1=CC=C[C@H]1F,-0.7351596500000142
298,3381,Cn1cc(F)cc1C#N,-0.5050289100000214
299,1252,N#Cc1cncc(N)n1,-0.5236741900000084
300,3261,Cn1cc(F)cc1F,-0.2096630300000015
301,213,CCC(C)=O,-0.517360970000027
302,1451,CC(=O)c1cnc(C#N)cn1,-0.3535221800000272
303,3752,OC1=CCC(C(Cl)(Cl)Cl)=CO1,-0.1948337300000275
304,2042,Fc1cscc1F,-0.1350302299999839
305,424,[O]N1C=C[CH]C=N1,-0.638400560000008
306,1264,N#Cc1cncc(O)n1,-0.4376117200000067
307,2785,O=Cc1cc(O)[nH]c1O,-0.7333345400000439
308,1285,N#Cc1cncc(C(Br)(Br)Br)n1,-0.4413225399999874
309,2466,Cn1c(O)ccc1C#N,-0.6134278700000095
310,1850,Fc1c[nH]c(C(Cl)(Cl)Cl)c1,-0.1931010300000082
311,2808,Cc1oc(=O)[nH]c1C=O,-0.4941525400000159
312,2673,Cc1cocc1[N+](=O)[O-],-0.4470389299999908
313,2719,O=c1cc(CO)cno1,-0.6156265599999813
314,2434,O=[N+]([O-])C1=CSC=C[C@H]1O,-0.5184236900000201
315,1450,O=c1[nH]ccnc1C(Br)(Br)Br,-0.8293983499999626
316,1014,FC1=C(Cl)S[C](C2=[S]C=CS2)S1,-0.2520082400000092
317,428,FC(F)(F)c1cccc(Cl)c1,-0.1448105100000418
318,267,F[C@H]1CCCCS1,-0.379760870000041
319,2990,Cc1ccc(F)nc1O,-0.2660415900000146
320,473,C=CS([O])([O])O,-0.4471418900000117
321,2584,FC1=CCC=C(C(Cl)(Cl)Cl)O1,-0.1567074600000069
322,4024,CNC1=CSC=CS1,-0.3936903399999778
323,910,O=C/C=C\C=O,-0.2938891500000409
324,804,C[C@@H](O)CO,-0.4953545399999939
325,3983,C#CC1=C([N+](=O)[O-])CC=CS1,-0.5314028299999904
326,2486,Fc1cc[nH]c1C(Cl)(Cl)Cl,-0.2002020099999981
327,3586,C/N=c1/cc(F)nco1,-0.1697140400000023
328,170,O=C1C=C(Cl)C(=O)C(Cl)=C1,-0.3918177000000469
329,1910,C#CN1Oc2ccc(F)cc2O1,-0.1261840300000472
330,1782,[NH][C](O)C1=CSC=CC1,-0.736579780000028
331,1403,Clc1nc2ccccc2nc1Cl,-0.076719530000048
332,490,Cc1sccc1C(=O)O,-0.6265261099999861
333,1411,CC(=O)c1sccc1C#N,-0.6174140200000124
334,3927,CC1=CCC(C#N)=CS1,-0.5744925400000227
335,3464,Oc1ccc(F)cc1,-0.245248360000005
336,3147,N=c1cc(N)onc1N,-0.6847674900000129
337,856,Cc1ncc[nH]1,-0.7762002200000211
338,148,O=[N+]([O-])c1cccnc1,-0.3631151799999657
339,3476,Nc1c[nH]cc1O,-0.7296134800000118
340,2385,FC1=C(C(Cl)(Cl)Cl)SC=CS1,-0.1537179300000275
341,84,Fc1cc(F)c(F)c(F)c1F,-0.0621001700000078
342,2016,Oc1ccc(F)s1,-0.1722784000000388
343,2562,FC1=COC=CC1,-0.1949284300000044
344,3453,FC1=C(C(Cl)(Cl)Cl)OC=CC1,-0.3111072500000205
345,2770,Nc1oc(=O)ccc1O,-0.7014103100000284
346,1361,COc1cnccn1,-0.2673606100000256
347,1527,ClC(Cl)(Cl)c1nccnc1C(Cl)(Cl)Cl,-0.1685641500000088
348,1956,Oc1ccc2c(c1Cl)ONO2,-0.2458755900000255
349,3976,C#CC1=CSC=C([N+](=O)[O-])C1,-0.4981028799999762
350,575,O=[N+]([O-])C1=CSC(C2=[S]C(F)=CS2)=[S]1,-0.4994607399999893
351,188,Fc1cccs1,-0.156061550000004
352,2832,O=C1O[C@H]2CN[C@H]2C1=O,-0.5262034900000003
353,979,p12p3p1p23,0.0062180900000043
354,2302,NC1=CC=C[C@H]1C(=O)O,-0.474783460000026
355,1647,O=[N+]([O-])c1sccc1C(F)(F)F,-0.4305965899999933
356,3352,N[C@@H]1C=COC=C1[N+](=O)[O-],-0.5522788100000184
357,2532,C#Cc1c[nH]cc1C(=N)O,-0.8445456900000181
358,621,Nc1sccc1C(F)(F)F,-0.1938254300000039
359,1992,O=[N+]([O-])c1cc2c(cc1F)ONO2,-0.4819529000000102
360,661,COc1cc(N)cs1,-0.5097755900000038
361,3178,Cc1c(N)[nH]nnc1=O,-0.8973483700000315
362,3970,C#CC1=C(C(=O)O)C=CC1,-0.6645933500000183
363,3098,CNc1c[nH]nnc1=O,-0.8785002400000224
364,2511,Cc1c[nH]cc1C,0.1336028299999725
365,3472,Nc1c[nH]c(F)c1,-0.2398047699999779
366,3569,Cc1nc[nH]c(=O)c1F,-0.5864449399999785
367,3631,CNc1ccc(C#N)[nH]1,-0.6733880200000044
368,2856,N#CCOC(C=O)C=O,-0.2608376499999849
369,3784,N#CC1=COC=C(C(=O)O)C1,-0.495006710000041
370,3145,CN1[CH]N=C(NC=O)[N]1,-0.6530687000000057
371,2666,Cc1[nH]ccc(=N)c1F,-0.3903672900000288
372,1156,O=C(O)c1sccc1O,-0.7168149000000312
373,2403,CC1=CSC(O)=CS1,-0.3564989999999852
374,719,O=[N+]([O-])c1nccnc1[N+](=O)[O-],-0.3570314000000394
375,1119,Fc1cscc1Cl,-0.1817860799999948
376,1904,Fc1cnc(C(Br)(Br)Br)cn1,-0.1056294200000138
377,1722,Fc1ccsc1,-0.194853490000014
378,2052,COc1cc(C(Cl)(Cl)Cl)cs1,-0.2430919100000323
379,3637,Cn1ccc(C#N)c1N,-0.6890722100000062
380,2722,N=c1oc(O)ccc1O,-0.5875700799999777
381,3434,Nc1c[nH]c(N)c1,-0.5410116800000253
382,3941,NC(=O)c1ccc(F)cc1,-0.6652080100000148
383,2471,NC1=C[C@H]([N+](=O)[O-])C=CO1,-0.4159053600000106
384,1508,N#Cc1cnc(C(Br)(Br)Br)cn1,-0.4618776100000161
385,1576,N#CN1Oc2ccc(O)cc2O1,-0.4011050199999886
386,3027,NC[C]1N=C[N]N1C=O,-0.4902966999999876
387,2078,N#Cc1sccc1C(Br)(Br)Br,-0.5664628600000015
388,846,Cc1cccnc1N,-0.3700801299999909
389,2764,NC1=CC(=O)C(=O)[C@H]1O,-0.6772880200000202
390,2635,Cc1cc(=O)c(F)no1,-0.5873584300000232
391,1619,CCc1csc(Cl)c1,-0.1443782100000135
392,768,O=C(O)c1c(Cl)cccc1Cl,-0.448066960000034
393,924,OCc1ccc(Cl)cc1,-0.025704630000007
394,2376,OC1=CSC=C(F)S1,-0.2317824500000256
395,687,CC(=O)c1ccsc1O,-0.7445922399999745
396,3805,C#CC1=CCC=C1,0.176818379999986
397,3253,COc1ccc([N+](=O)[O-])[nH]1,-0.5590688900000202
398,2749,N#C[C@H](O)[C@H]1CC(=O)O1,-0.3793052499999874
399,1377,O=c1[nH]ccnc1F,-0.5744738600000119
400,2933,N#C[C@H](O)[C@@]1(C=O)CO1,-0.2951613399999928
401,1362,Fc1nccnc1C(Cl)(Cl)Cl,-0.2903085099999885
402,3118,N=c1c(N)c[nH]nc1O,-0.8068831399999681
403,612,C#Cc1ccc(C#N)s1,-0.5336971400000152
404,3615,Nc1cc(F)cc(=O)[nH]1,-0.8919507300000191
405,853,Nc1nc(N)nc(Cl)n1,-0.2662985199999923
406,2934,O=C[C@@]12C[C@@H](O1)/C2=N\O,-0.4060789899999975
407,2857,O=C1OCC=C/C1=N/O,-0.6090085399999907
408,21,O=Cc1cccc(Cl)c1,-0.5128648500000281
409,1378,C#Cc1cc(C(C)=O)cs1,-0.5682577700000024
410,614,Nc1cc([N+](=O)[O-])cs1,-0.5299222200000031
411,2495,N#CC1=C([N+](=O)[O-])OC=CC1,-0.5251873300000227
412,2800,N=C1C=CC(=O)OCO1,-0.4921678199999917