Testset.csv

,Unnamed: 0,input,Eb
0,1227,N#Cc1ccsc1C#N,-0.4387108500000067
1,3686,C=CC1=C(F)OC=CO1,-0.1434163700000112
2,1160,Nc1nn(N)c(=O)n1CF,-1.032454590000043
3,2279,N/C(O)=N/C(=O)NCO,-0.9350201300000264
4,2486,COc1cccc(Cl)c1Cl,-0.0936499900000171
5,3190,CC/C([N])=C(/C)O,-0.7091381200000342
6,3704,O=c1[nH]nc2cc(O)n(O)n12,-0.9756884500000352
7,4621,O=C(O)c1cc(Cl)cs1,-0.5829956100000118
8,805,C#C[C@H]1OCCO[C@H]1F,-0.2672507300000006
9,4642,C#Cc1cscc1F,-0.2228182499999889
10,2675,C=Nn1c(O)c[nH]c1=O,-0.9972559099999784
11,242,OC1C=CSC=C1,-0.4894235500000263
12,3073,CCc1cnc(F)cn1,-0.1395040600000356
13,1635,O=C(O)c1ccc(C(=O)O)[nH]1,-0.6253482399999939
14,1136,NC1=C([N+](=O)[O-])CC=CO1,-0.5779089500000225
15,1522,c1nc2c([nH]1)sc1ocnc12,-0.8913670599999932
16,3755,c1ccc2nsnc2c1,-0.46803546000001
17,3182,CCC1=CSC=CS1,-0.2661960399999827
18,586,C#CC1=CSC=C(O)S1,-0.4288449400000331
19,3316,Cc1cncc(F)n1,-0.1841343400000141
20,1911,Cc1ccc(Cl)s1,-0.1651850599999988
21,4790,F[C@H]1C=CC=C1C(Cl)(Cl)Cl,-0.337652079999998
22,1454,COS(=O)(=O)OC,-0.4336221400000113
23,4211,FC1=CC=C[C@H]1C(Cl)(Cl)Cl,-0.21840308000003
24,1794,CC(=O)c1cc(O)cs1,-0.6665422000000376
25,1036,ClP(Cl)c1ccccc1,-0.1891244700000243
26,3347,O=C(O)c1cc[nH]c1[N+](=O)[O-],-0.630675789999998
27,4597,FC1=CSC(F)=CS1,-0.163147720000012
28,657,Nc1cc(O)ccc1F,-0.3130959700000062
29,154,ON1Oc2ccccc2O1,-0.0366973300000381
30,2247,CSc1nnc(SC)nn1,-0.5501923699999907
31,636,O=CN1C(=O)[C@@H]2OC[C@@H]21,-0.4415307799999937
32,4234,C[C@H]1C=CC=C1O,-0.3893805600000064
33,2048,C=CC1=C(F)OC=CC1,-0.1272158000000161
34,2593,COc1cc([N+](=O)[O-])cs1,-0.5352196800000115
35,1980,C=CC1=CCC=C1,0.1085492399999736
36,788,c1ccc2[nH]cnc2c1,-0.694539519999978
37,4267,N#Cc1cc(C(Cl)(Cl)Cl)cs1,-0.5076808200000187
38,3979,N=C1O[C@@]2(C=O)CO[C@@H]12,-0.2978632300000186
39,1128,O=C(O)c1c[nH]cc1[N+](=O)[O-],-0.6697515800000247
40,3679,NOc1[nH][nH]c(=O)c1C(F)F,-0.9996175300000232
41,2676,CC(=O)c1cc(C#N)cs1,-0.4991605100000242
42,2789,O=C(O)c1ccccc1,-0.6190101300000492
43,3244,Nc1ccsc1Cl,-0.2045054099999959
44,2346,CCc1cscc1Cl,-0.1639963300000317
45,1052,NCSc1[nH]c(=O)[nH]c1F,-0.9413680299999784
46,3705,C#Cc1cscc1C=C,-0.0484533400000373
47,2510,O=C(O)c1ccc(O)[nH]1,-0.7833016399999906
48,3945,CNC(=O)n1ccnn1,-0.5216041800000255
49,3325,Sc1cccs1,-0.2096813200000156
50,4306,NC(=O)n1cnc(N)c1,-0.6493620800000315
51,151,Nc1c[nH]c(=O)nc1N,-0.9176575200000344
52,3487,Cc1sccc1C#N,-0.5692249800000013
53,1085,N#CC1=C(F)OC=CC1,-0.5654723199999978
54,1925,Cc1c(N)nnn1C=O,-0.5019214100000227
55,1158,O=[N+]([O-])C1=CSC=C(F)C1,-0.5115097400000082
56,2474,C1CSCCO1,-0.4233795399999849
57,1410,[NH]C1=N[CH]NC(O)=C1N,-0.9234270099999832
58,3879,O=c1[nH]cccc1O,-0.7010610300000053
59,4698,N#CC1=COC=C[C@H]1C(Cl)(Cl)Cl,-0.5622019499999737
60,1285,Cc1cccc(F)c1F,-0.158382089999975
61,1612,CC/C(C)=C(\[N])O,-0.900029619999998
62,3951,F[C@@H]1CSC[C@H](F)C1,-0.2055349100000114
63,1877,O=C1OC[C@H]2N[C@H]2C1=O,-0.5773869200000377
64,3717,[O][N]C(F)(F)F,0.1183212999999909
65,3135,COc1sccc1N,-0.4932474199999888
66,24,FC(F)(F)c1ccc(Cl)cc1,-0.1577618800000095
67,709,Cc1cc(=O)[nH]c(=O)o1,-0.6482512800000109
68,1473,Clc1cc(Cl)cc(Cl)c1,-0.0995057900000233
69,4017,N#CC1C=CC=C1,-0.5326473600000554
70,3762,C=Cc1ccc([N+](=O)[O-])[nH]1,-0.5596978900000238
71,3063,C=Cc1ccc(Cl)s1,-0.1417546499999957
72,1537,C#Cc1ccsc1C#N,-0.5611183799999822
73,4374,CC[C@H](C)N,-0.5402676200000087
74,1395,c1nnco1,-0.5010199000000171
75,4101,[CH2][C](N)S(N)(N)O,-1.0047620400000028
76,4425,N=CN1CC(=O)NC1=N,-0.5008608400000298
77,4879,COC1=CCC=C(F)O1,-0.101795960000004
78,2029,NC1=COC=C(O)C1,-0.4156005000000391
79,3232,OC1=CSC=C(F)S1,-0.2317824500000256
80,4022,CC1=CN(N)C(=O)C1,-0.8902614099999937
81,2491,Nc1cc([N+](=O)[O-])c[nH]1,-0.6331137400000557
82,1628,NOO/C=N\NC(N)=O,-0.9407393200000342
83,4858,Nc1ccsc1O,-0.3923903900000027
84,1778,Nc1[nH][nH]c2n[nH]c1-2,-0.5766762700000072
85,647,[NH][C](O)S(N)(N)O,-1.3118336200000158
86,4637,Cc1sccc1C(Br)(Br)Br,-0.2186676900000179
87,2086,c1cnc2ncccc2c1,-0.6965889200000106
88,1197,COc1csc(C(F)(F)F)c1,-0.166508350000015
89,4689,N#CC1=COC=C(F)O1,-0.4229540900000188
90,2497,[N][C@@](N)(O)CC(=O)O,-0.8005210599999941
91,4157,C#Cc1sccc1C(=O)O,-0.726293499999997
92,587,[CH2][S](O)(O)=C(N)O,-0.822135239999966
93,4457,CNc1csc([N+](=O)[O-])c1,-0.5039634000000319
94,1860,O=[N+]([O-])c1ccc2c(c1)ONO2,-0.4883512400000143
95,3485,N=C(O)C1C=CSC=C1,-0.7000224600000138
96,2109,C=C/C=C/C,0.1240350699999908
97,999,CO,-0.3673506000000088
98,3572,O=[N+]([O-])c1cc2c(cc1F)ONO2,-0.4819529000000102
99,1583,O=C(O)c1ccsc1,-0.6796062100000029
100,3982,O=C(O)c1cc(C(Cl)(Cl)Cl)cs1,-0.6830670000000509
101,2103,CN1[CH]N=C(NC=O)[N]1,-0.6530687000000057
102,1827,Nn1c(OC(F)F)c(F)[nH]c1=O,-0.9406628100000488
103,4518,O=[N+]([O-])c1cc(F)cs1,-0.4171042600000021
104,2790,O=[N+]([O-])c1cccc2c1ONO2,-0.4434019100000341
105,4047,ClC(Cl)Cl,0.0656716499999845
106,4328,C[C@@H]1C=CC=C1N,-0.2515903500000149
107,3165,O=c1scc(O)n1C=C(O)O,-0.8702542899999912
108,4753,N#CC1CCCC1,-0.5715935800000125
109,2626,Nc1[nH]cnc2ncnc1-2,-0.9493906000000152
110,4001,O=C(O)c1ccsc1C(Br)(Br)Br,-0.8390155400000481
111,2187,N#C[C@@H]1OCOCC1=O,-0.3246554700000388
112,3442,Clc1ccc(Cl)s1,-0.126356439999995
113,3898,NC1(N)c2[nH]c(=O)sc21,-0.8529043200000217
114,1839,O=CNCc1cnn[nH]1,-0.3442931299999827
115,1758,O=[N+]([O-])C1=CSC=C([N+](=O)[O-])C1,-0.3289963100000079
116,3360,N#Cc1cc(N)cs1,-0.5829370100000233
117,1579,[CH]=P(O)(O)[C](O)O,-0.6913321300000348
118,4854,C#CC1=CC=C[C@@H]1F,-0.2974495699999693
119,2898,NC1=CC=C[C@H]1N,-0.4646508699999856
120,1900,OCCO,-0.3663301599999897
121,3445,Nc1cncc(Cl)n1,-0.1782172299999729
122,278,COc1c(Cl)ccc(Cl)c1Cl,0.0046254100000169
123,4320,N#CC1=CSC(F)=CC1,-0.494822240000019
124,1598,C[C@@H](OC=O)C(=O)C#N,-0.4446070800000257
125,1654,CNC1=C(F)SC=CS1,-0.3883795200000577
126,260,N=c1cc(NO)cc[nH]1,-1.075113320000014
127,1517,N#Cc1cc(F)cs1,-0.4798581900000158
128,4129,O=C(O)c1csc(C(F)(F)F)c1,-0.6043205899999862
129,712,Nc1cc2sc(=O)[nH]c2n1O,-0.9566768900000396
130,309,C[C@H]1C=CC=C1C#N,-0.583063750000008
131,732,Cc1nc2n[nH]c(O)c2[nH]1,-1.1243071500000212
132,2317,CCc1nccc(F)n1,-0.0718463299999996
133,4770,O=CN1CCC(=O)C1=O,-0.575947020000001
134,4781,C1CCOC1,-0.541617830000007
135,2879,N=C(O)C1=COC(F)=CO1,-0.0363719700000046
136,4796,Nc1cnc(C(Br)(Br)Br)cn1,-0.3391548900000316
137,4803,N=c1ccc(F)c(O)o1,-0.1842308700000217
138,3062,CCC(=O)n1cnnn1,-0.2591880399999979
139,95,COc1cnc(F)nc1,-0.2434986399999843
140,3098,N#Cc1ccc2c(c1F)ONO2,-0.5356068799999889
141,3438,Nc1nccnc1Cl,-0.1590889100000367
142,2124,CN(C)c1nc(=O)[nH]o1,-1.02783297000002
143,3707,FC1=CSC(F)=CC1,-0.1784192600000267
144,1887,N#Cc1cc[nH]c1C#N,-0.5222928199999899
145,3676,N=C1O[C@H]2C(=O)OC[C@@H]12,-0.4881753200000389
146,2285,Cc1ccc(F)[nH]1,-0.1616469100000301
147,380,O=C1OC[C@@]12CN=CO2,-0.423646720000022
148,1756,COc1ccccc1,-0.3649770800000169
149,1369,N=c1sc(CN)cn1O,-0.8320309000000066
150,3932,c1cnc2cnccc2c1,-0.5819243600000163
151,2023,NC(=S)c1ccc(Cl)cc1,-0.5203917000000047
152,2917,N=c1cc(F)c(N)co1,-0.1117188900000201
153,491,N#CC1=CSC=C(N)C1,-0.6373179400000026
154,446,O=C1CNC(=S)N1,-0.4317718899999931
155,4736,Fc1cc(F)c(F)cc1F,-0.0954761300000086
156,4511,Cc1ncc(F)oc1=O,-0.4317632500000172
157,2312,N=C(O)C1=CSC=C(O)S1,-0.7379195599999946
158,4104,C=Cc1cncc(=O)[nH]1,-0.6787622200000101
159,2983,C[C]1N=C([NH])ON=C1N,-0.7454868100000454
160,2728,O=c1cncc(C(F)(F)F)[nH]1,-0.5293833100000143
161,2525,Nc1[nH]ccc1C(=O)O,-0.7215775599999859
162,1245,O=CN1C[C@H]2OC(=O)[C@H]21,-0.5383592199999896
163,4679,NC(=O)c1cc([N+](=O)[O-])c[nH]1,-0.5639833600000088
164,2833,C#C[C@@H]1C=CSC=C1F,-0.2889118900000085
165,2791,COc1cccs1,-0.3911680499999761
166,281,CCc1nc([N])c(O)[nH]1,-0.907889449999999
167,3203,NC1=CSC=C(C(Cl)(Cl)Cl)S1,-0.2409298499999863
168,4143,Oc1[nH]cc2c1OCO2,-0.2848702200000161
169,2901,C#Cc1cscc1C,-0.1054877200000135
170,3988,O[C@@H]1C=COC=C1C(Cl)(Cl)Cl,-0.220562650000005
171,2349,N#C[C@@H](O)CC(=O)C=O,-0.2238506099999995
172,164,N#CC1=COC(N)=CC1,-0.5935372099999938
173,4582,CC(=O)n1ncnc1N,-0.4651946900000325
174,1012,C=Cc1sccc1N,-0.5510112300000003
175,2534,C#Cc1cc[nH]c1OC,-0.3780799399999637
176,2307,COc1cscc1Cl,-0.2237648800000045
177,358,O[C@H]1COc2cnoc21,-0.3302993000000356
178,4056,O=[N+]([O-])c1cccc([N+](=O)[O-])c1,-0.3155814100000498
179,4463,Nc1ccc(F)s1,-0.23235391999998
180,2594,CSC(O)(O)P(=O)(O)O,-0.9998462699999776
181,1004,Nc1cn[nH]c1NC=O,-0.5451061699999968
182,698,COc1c[nH]cc1O,-0.4558653600000184
183,4596,NS/C(O)=C\CC(=O)O,-0.8480448500000364
184,2298,CCc1cncc(F)n1,-0.1398476599999867
185,1825,C=Cc1[nH]ccc1F,-0.2904548100000284
186,3759,CC(C)S,-0.2600279000000114
187,735,C[C]1N=C(O)[CH]N=C1F,-0.234406100000001
188,3205,c1c[nH]cn1,-0.6775899700000423
189,14,C[C]1N=C(F)[CH]N=C1O,-0.2027182100000004
190,1712,C#CC1=CSC=C(F)C1,-0.2154282100000273
191,715,CNn1cc(F)[nH]c1=O,-0.9997875999999906
192,1284,N#C[C@@H]1C=CC=C1C(Cl)(Cl)Cl,-0.5483366600000181
193,1303,FC(F)N(C(F)(F)F)C(F)(F)F,-0.0641132500000196
194,654,Cc1cncc([N+](=O)[O-])n1,-0.4046429600000181
195,559,N#CC1=C(F)C=CC1,-0.5535747800000195
196,91,O=P(O)(S)N1CCC1,-1.219161110000016
197,1913,O=C(O)c1cc(C(F)(F)F)cs1,-0.6284952500000145
198,1378,O=C=O,0.0151822400000014
199,4694,CC1=CSC(C)=CS1,-0.2090372600000307
200,3604,Cc1cc(F)cc(F)c1,-0.1467600299999958
201,2945,C=Cc1ccc(C)s1,-0.1355606000000193
202,2236,Nc1cnc(C(Cl)(Cl)Cl)cn1,-0.2478787500000407
203,4364,NC1=CCC([N+](=O)[O-])=CO1,-0.5041294900000253
204,3462,Cc1cc([N+](=O)[O-])c[nH]1,-0.6130513700000222
205,4676,ClC(Cl)(Cl)C1=C(C(Cl)(Cl)Cl)OC=CO1,-0.1254720299999689
206,1730,O=C1N[C@@H]2[C@@H]3O[C@@H]3[C@]12O,-0.5897498599999835
207,1058,C#C[C@H](O)C(=O)C(N)=O,-0.4992660999999998
208,2133,N=c1cc(O)[nH]c(F)c1,-0.0333434400000101
209,789,NC(=O)c1ccc(N)[nH]1,-0.7705495900000301
210,4026,C#CC1=C([N+](=O)[O-])CC=CO1,-0.4915006800000014
211,1097,O=C1SC(=O)c2ccccc21,-0.4663677600000255
212,675,O=c1cnc(C(Br)(Br)Br)c[nH]1,-0.4853624400000171
213,1796,N#CC1=CCC(F)=CS1,-0.4908150900000123
214,4305,N=c1c(N)conc1N,-0.3819967099999815
215,3001,C[C]1SC(=O)N[C]1N,-0.984690710000052
216,3425,Nc1csc(O)c1,-0.4380316699999866
217,3341,Nc1nc(C=O)[nH]c1N,-0.8256030800000076
218,1651,C#Cc1ccc2c(c1F)ONO2,-0.1790218900000013
219,921,CNc1ccc(F)[nH]1,-0.1984298200000012
220,3418,O=[N+]([O-])c1ccc(Cl)s1,-0.4754304100000013
221,2342,Oc1c(F)cccc1F,-0.2029547399999955
222,4764,Nc1c[nH]cc(F)c1=O,-0.8600302699999816
223,690,[NH][C](O)c1ccccc1,-0.7196411700000169
224,1696,CC1=C(C)OC=CO1,-0.3516818100000023
225,3523,CC(=N)Sc1n[nH]c(O)n1,-0.8529034300000262
226,724,C=Cc1ccc(C(=O)O)s1,-0.4886704099999974
227,4782,FC(F)(F)c1cnccn1,-0.1691183800000431
228,3122,Fc1cnccn1,-0.1321532200000206
229,3090,Oc1nccc(F)c1O,-0.2035554999999931
230,2351,O=C1N[C]2OCC[C]2O1,-0.7071960500000216
231,1688,O=C(O)C1=COC(C(=O)O)=CO1,-0.4478852900000163
232,4358,O=C(O)C1=COC=CO1,-0.577719409999986
233,877,Nc1ccc(F)c(=O)[nH]1,-0.7499958899999797
234,979,N#CN1Oc2ccc(Cl)cc2O1,-0.3885795599999824
235,437,O/N=c1\ccocc1F,-0.1673857600000019
236,2625,CO[C@@H]1C=CSC(F)=C1,-0.1575981300000251
237,1105,C#Cc1nccnc1C=C,-0.5255874800000129
238,46,C#CC1=C([N+](=O)[O-])OC=CO1,-0.5064052899999751
239,4798,O=C(O)c1sccc1Cl,-0.7121332300000347
240,529,O=c1cc(O)[nH]c(F)c1,-0.8555024099999855
241,534,C=Cc1cscc1C(Br)(Br)Br,-0.2312618400000019
242,3050,C#CC1=C(C#N)CC=C1,-0.5960576300000184
243,308,COC1=CC=C[C@H]1C#N,-0.536068709999995
244,1350,NN1Oc2cccc(Cl)c2O1,-0.0852025799999864
245,2949,c1ccoc1,-0.2794438499999785
246,3953,Oc1ccc(Cl)cc1Cl,-0.1589468900000099
247,2253,O=C(O)C(=O)O,-0.2669100200000116
248,694,O=[N+]([O-])[C@@H]1C=CSC=C1F,-0.3354691500000228
249,4519,NC1=CC=C[C@H]1C(Cl)(Cl)Cl,-0.1375867999999798
250,1676,O=C[C@H]1OC(=O)[C@H]2N[C@H]21,-0.4324525499999936
251,4009,Cn1ccc(O)c1,-0.4607118399999876
252,615,O=C1CC(=O)NC(=O)N1,-0.504674609999995
253,2081,Cn1cc2[nH][nH]nc1-2,-0.8093365100000369
254,445,Fc1ccc(F)cc1,-0.1733741300000133
255,969,Nc1cscc1Cl,-0.1316386800000373
256,4437,C#Cc1ccsc1[N+](=O)[O-],-0.5167408700000351
257,625,Cn1ncc(=O)[nH]c1=N,-0.5686943400000075
258,859,CC#CC#CC(F)(F)F,-0.1621109499999988
259,659,N#C/C([NH])=N\[C](O)CN,-0.5404911700000525
260,4286,CNc1cnn(C=O)n1,-0.5083816499999898
261,60,CC1=C(C#N)SC=CS1,-0.558690710000036
262,754,Nc1nc(F)ccc1O,-0.3067767000000572
263,4436,C=NO,-0.2583885699999939
264,342,[NH][C](O)C1=COC=CC1,-0.7013840900000332
265,1317,O=C(O)C/C=C(/O)NS,-0.8322781300000202
266,3943,NC1=C(N)CC=C1,-0.5644448600000089
267,1893,N[C]([O])Cc1ncsc1O,-0.9227387800000316
268,4201,CC1=CCC=C1F,-0.2519246200000111
269,1236,C#Cc1cncc(C(Br)(Br)Br)n1,-0.1689838400000098
270,4568,COc1cscc1C#N,-0.61706061000001
271,3430,CC1=CCC(O)=CS1,-0.3688532900000041
272,243,C#CCOC(=O)C(N)=O,-0.6025442700000099
273,1644,N[C@@H]1C=CSC(F)=C1,-0.2274355799999909
274,898,N#Cc1cccnc1,-0.4543631800000014
275,4640,C=CC1=CCC(F)=CS1,-0.1566984200000547
276,676,O=Cc1ncoc1CO,-0.6092429800000332
277,850,O=[N+]([O-])c1cscc1F,-0.4622817499999883
278,1491,Cn1c(F)ccnc1=O,-0.698854539999985
279,119,COn1c(S)c(O)[nH]c1=O,-0.9714836900000136
280,1368,Clc1ccccc1Cl,-0.0997955500000387
281,3143,C#Cc1csc(C#N)c1,-0.514645220000034
282,1370,Cc1cnoc(=N)c1F,-0.1561895800000456
283,3936,Cc1ccc(C)[nH]1,0.0732460199999991
284,3510,CNc1csc(=O)n1N,-0.9744230600000492
285,895,N/C=N\c1c[nH]c(=O)[nH]1,-1.069072970000036
286,4729,Nc1cc(C(=O)O)cs1,-0.7267439400000342
287,2872,C#C[C@H]1C=CC=C1C(=O)O,-0.6972909400000162
288,3351,C=Cc1cccc(F)c1,-0.1866734200000053
289,347,Cc1conc1OC=O,-0.410057380000012
290,4569,FC1CCCC1,-0.3549557599999957
291,360,O=c1cn[nH]c(=O)[nH]1,-0.4097022799999763
292,3431,O=c1[nH]ccnc1C(Cl)(Cl)Cl,-0.698808750000012
293,502,C#CC1=CC=C[C@@H]1C#N,-0.5419078900000045
294,774,OC1=CCC(F)=CS1,-0.2455114499999808
295,4085,Nc1cnc(C(F)(F)F)cn1,-0.2476041799999961
296,1733,Oc1sccc1C(F)(F)F,-0.2923547900000471
297,498,NC1=C([N+](=O)[O-])CC=CS1,-0.6130112200000326
298,1205,ON=C1[C@H]2O[C@@H]3[C@H]2O[C@H]13,-0.4138525100000265
299,334,C=Cc1ccsc1Cl,-0.2128045900000188
300,4837,C#CC1=C(O)OC=CO1,-0.258358109999989
301,3758,NC(=O)Oc1ccoc1,-0.5992202300000145
302,902,CC1=CC(=O)OC1=O,-0.4523762600000225
303,1840,C=CC1=COC=C(F)C1,-0.1939844600000242
304,101,CCCl,-0.15555322000003
305,3567,Nn1c(F)c(OC(F)F)[nH]c1=O,-0.9561720000000378
306,2826,FC(F)(F)c1csc(C(Cl)(Cl)Cl)c1,-0.1355296600000031
307,4730,CC1=CSC=C(C(Cl)(Cl)Cl)S1,-0.1880346100000451
308,4682,CC1=CC=C(C)SS1,-0.2327627299999903
309,3463,Nc1c[nH]c(O)c1,-0.5030770600000096
310,4250,N#C[C@@]1(OC=O)C[C@@H]1O,-0.2837743800000112
311,4662,CNC1=CSC=C(C#N)S1,-0.5715139099999931
312,834,C#CC1=COC(C#N)=CC1,-0.4808917000000008
313,1121,CC(=O)c1ccc([N+](=O)[O-])s1,-0.4324239100000113
314,3273,Cc1cnc(C)cn1,-0.4967010300000254
315,1445,CCOC=O,-0.4573625300000117
316,4107,c1csc(-c2cccs2)c1,-0.0464359200000217
317,2272,N=COC[C]1N=C[N]N1,-0.7223013900000126
318,3185,FC1=C(F)SC=CC1,-0.2254721399999937
319,3171,C#Cc1cc(C(=O)O)cs1,-0.6715908500000012
320,4007,NNC(=O)NC1NC(=O)S1,-0.8713977099999966
321,1438,CC1=CSC=C(F)S1,-0.2474284000000182
322,2155,Cn1cccc(F)c1=O,-0.7440387500000156
323,1465,NSCc1[nH]c(=O)[nH]c1F,-1.040910999999994
324,1963,COSc1oc(=O)[nH]c1N,-0.9089153200000056
325,275,N[C]1NC(=O)CO[C]1N,-0.915135929999991
326,3844,[N]S(O)(O)c1cn[nH]c1O,-1.2493069800000285
327,1816,O=[N+]([O-])C1=CCC=C(F)O1,-0.4045882000000063
328,4840,N#CC1=CC=C(C(Cl)(Cl)Cl)C1,-0.5194485099999895
329,120,O=[N+]([O-])c1cscc1[N+](=O)[O-],-0.3634868000000324
330,3554,Cc1ncc(F)c(C)n1,-0.1093098300000008
331,2535,C#CC1=COC(C)=CO1,-0.2642791799999884
332,3290,O=P(O)(O)O,-0.6143873399999791
333,3271,OCc1c(F)c(F)c(F)c(F)c1F,-0.0807506900000589
334,4353,ClC(Cl)(Cl)C1=CSC(C(Cl)(Cl)Cl)=CS1,-0.2051077800000484
335,157,C#CC1=COC=C(C#N)O1,-0.4911589700000149
336,2231,Cc1ccoc1,-0.3236533600000371
337,1966,N#CC1=CSC=C[C@H]1C(Cl)(Cl)Cl,-0.5815673699999877
338,3353,C#CC1=CCC=CS1,-0.3029858800000227
339,2364,Cc1ccc(N)nc1F,-0.3024328899999773
340,1280,COn1ccn(N)c1=O,-1.1019081199999905
341,3584,C=CC=O,-0.4852510900000197
342,3522,C#Cc1c[nH]cc1F,-0.2256336400000123
343,2935,N#Cc1c(F)ccc2c1NSN2,-0.5342278800000031
344,2518,N#CCC(O)(C=O)C=O,-0.4548366799999996
345,4877,COc1cnc(Cl)cn1,-0.1388343700000121
346,3796,NS/C(=N/O)NNC(=O)O,-1.0828799899999808
347,2552,Cc1c[nH]c(=O)cn1,-0.7727581500000156
348,840,N#CC1=CCC=C(C(=O)O)S1,-0.5010006800000042
349,3104,COc1ccsc1C(F)(F)F,-0.2430864800000165
350,11,OC1=C[C@H](F)C=CS1,-0.1607538200000249
351,1055,NC1=CCC=C(F)O1,-0.1989928899999995
352,2751,NC(=O)c1c[nH]c(N)n1,-0.91254373000001
353,3748,OC1=CSC(C(Cl)(Cl)Cl)=CS1,-0.2390783899999746
354,4585,O=C(O)[C@@H]1C=COC(F)=C1,-0.5480866500000161
355,421,N#CC1=C(C#N)C(=O)C(Cl)=C(Cl)C1=O,-0.300558790000025
356,2088,C#Cc1cnc([N+](=O)[O-])cn1,-0.399956039999978
357,3402,C=CCNC(N)=S,-0.6825293500000384
358,519,O=[N+]([O-])c1csc(F)c1,-0.4188468400000147
359,4005,O=C(O)C1=CC=C[C@@H]1O,-0.4633056499999952
360,2688,O[C@H]1CCC[C@H]1F,-0.2641500000000292
361,2644,O=c1[nH]ccnc1C(F)(F)F,-0.5151890999999864
362,178,Oc1cc(F)cs1,-0.2063076800000374
363,1106,O=[N+]([O-])c1cnc(C(Cl)(Cl)Cl)cn1,-0.3606297599999948
364,3864,N#Cc1cscc1C(=O)O,-0.6706812599999807
365,2615,Cn1cc(C#N)c(C#N)c1,-0.5791135200000213
366,3281,Cc1cnc(F)c(O)c1,-0.2281205100000249
367,584,Nc1cnc(O)c(F)c1,-0.3026806400000055
368,4861,O=CNC1=CCOC1=O,-0.4618376100000034
369,1093,N=c1cnc(CO)n[nH]1,-0.7172926700000062
370,4786,Cc1cc(F)[nH]c(=O)c1,-0.8144906100000071
371,3225,c1nc2[nH]c3c[nH][nH]c3c2n1,-1.3748390300000324
372,4531,C#Cc1cnc(C(=O)O)cn1,-0.6483564200000274
373,4723,FC1=CCC=CO1,-0.1622396200000082
374,3469,O=c1cc[nH]c(=O)[nH]1,-0.5958541600000444
375,817,O=C(O)NN/C(OO)=C(/O)F,-0.955588970000008
376,4673,C#Cc1cscc1C(=O)O,-0.6936025800000039
377,4713,C/C=C/C=C/C,0.1081282300000054
378,1340,N1SSSSSSS1,-0.2737814999999841
379,3302,Nc1c2c[nH][nH]c-2nc1O,-0.8224240000000123
380,1406,C=CC1=CSC(C#N)=CS1,-0.5587910899999997
381,4725,OC1=CC=C[C@H]1F,-0.3272708200000238
382,1678,Cn1c(NNO)noc1=O,-0.8752140000000281
383,897,NOc1cc(=O)cc[nH]1,-1.2222062299999834
384,3181,Cc1cnc(O)oc1=O,-0.5014126500000202
385,4822,C#Cc1ccsc1C(F)(F)F,-0.2453322800000137
386,1390,NC1=C([N+](=O)[O-])SC=CC1,-0.5924517400000013
387,1631,Oc1ccc(O)c2c1ONO2,-0.2763090600000168
388,31,[CH2][S](N)(N)=C(O)O,1.1956367700000214
389,2539,[CH2]S(O)(O)[C](N)N,-1.367909310000016
390,4029,FC(F)(F)c1cc(C(Br)(Br)Br)cs1,-0.1453674500000374
391,2070,FC(F)(F)c1cnc(C(F)(F)F)cn1,-0.0316069900000002
392,2177,CCSNC(=O)NO,-0.9139197199999956
393,1191,NC(=O)c1[nH]cnc1N,-0.7224190000000021
394,1461,Nc1nc(O)ccc1F,-0.2742202800000086
395,2959,Nc1cnc(N)n1C=O,-0.4864804000000049
396,3970,CONn1c(=O)[nH][nH]c1=O,-0.7763723200000072
397,2068,C#Cc1cscc1C(Br)(Br)Br,-0.3025240800000119
398,3606,FC1=CC=C[C@H]1F,-0.2292778800000405
399,2885,CC[Al](Cl)Cl,-0.1987777699999924
400,1405,C=Cc1ccc(C(Cl)(Cl)Cl)s1,-0.2182652500000017
401,1382,COc1cc(C)cs1,-0.3509562900000276
402,4291,C#Cc1cscc1C(Cl)(Cl)Cl,-0.1299503699999888
403,3881,CC(=O)c1sccc1N,-0.702836340000033
404,1437,Cn1[nH]c(=O)c2c1C2,-1.037912140000003
405,138,FC(F)(F)c1cc(C(Cl)(Cl)Cl)cs1,-0.1501400299999886
406,32,C#CC1=C(C)CC=C1,0.1092602999999599
407,1886,[CH2][C](N)C(O)O,-0.7050173099999881
408,1971,Oc1c[nH]cc1C(Cl)(Cl)Cl,-0.3613458800000444
409,4535,[O]N1C=C[CH]C=N1,-0.638400560000008
410,3694,O=Cc1cccs1,-0.5744197500000041
411,2922,c1nc2ncoc2[nH]1,-0.9017832799999894
412,2359,NC1=COC([N+](=O)[O-])=CC1,-0.4308392199999957
413,1030,O=[N+]([O-])c1cncc(C(Br)(Br)Br)n1,-0.3576244700000188
414,4175,Cc1cncc(=O)[nH]1,-0.7737631400000282
415,1784,FC1=CSC(C(Cl)(Cl)Cl)=CS1,-0.1335629300000391
416,3059,N#CC1=COC(O)=CO1,-0.4807256200000438
417,2426,C1=COCCC1,-0.3995317199999704
418,857,CNc1cc(C#N)cs1,-0.6439594199999874
419,1202,Cc1cc[nH]c1N,-0.6291169200000013
420,2032,NC1=CSC=CC1,-0.2991857500000208
421,776,Oc1cscc1Cl,-0.2786577100000329
422,4073,C#Cc1c[nH]c(F)c1,-0.12871161999999
423,3867,Nc1c[nH]c(F)c1,-0.2398047699999779
424,344,Clc1cccc(Cl)c1Cl,-0.1043705500000271
425,691,Clc1nc2ccccc2nc1Cl,-0.076719530000048
426,1658,O=C1C=CC(=O)N=N1,-0.3152763900000366
427,4263,C=Cc1sccc1[N+](=O)[O-],-0.5207852500000172
428,878,COC1C=CSC=C1,-0.5429282899999919
429,3479,Nc1cocc(F)c1=O,-0.7394069900000204
430,3371,C#CCn1[nH]c(O)cc1=O,-1.0812353700000017
431,4734,Cc1ccc(F)[nH]c1=O,-0.6547146700000326
432,4177,Clc1csc(C(Br)(Br)Br)c1,-0.0566360999999915
433,1351,C#Cc1cncc(OC)n1,-0.2836231199999872
434,4622,O=CC(=O)[C@H]1CC(=O)N1,-0.520516299999997
435,1647,[N][P](O)(O)[C](N)N,-1.6635654899999963
436,2870,Nc1csc(C(=O)O)c1,-0.7487176900000065
437,4132,N,-0.4390578000000005
438,2363,Fc1cccc(F)c1F,-0.1272847399999932
439,3632,Cn1c(O)ccc1C#N,-0.6134278700000095
440,2957,O=CN[C@]12C[C@H]1OC2=O,-0.4603347400000075
441,244,Cc1nc(F)coc1=O,-0.4610657800000126
442,4233,NC(=O)Nc1ncc[nH]1,-0.6294347399999936
443,2327,Nc1ccc(C(=O)O)s1,-0.8090676100000564
444,3747,CC1=NOC([NH])=N[C]1N,-0.7988810100000023
445,3542,O=[N+]([O-])c1cc(O)c[nH]1,-0.5051803499999892
446,3812,O=C(O)[C]1SC=CS[C]1C(=O)O,-0.6049115100000222
447,689,Cc1ccc(Cl)c(Cl)c1,-0.1404631699999754
448,1074,C#Cc1ccc(O)s1,-0.2547666400000139
449,1247,Clc1nccs1,-0.0109811600000284
450,2635,NCCN,-0.640946289999988
451,4665,FC1(F)COCCO1,-0.2166119900000183
452,1212,N#CCN(C=N)C(N)=O,-0.6513599499999998
453,4509,N#CC1=CN([O])C=C[CH]1,-0.4948362399999837
454,2365,Cc1occ2[nH]cnc12,-0.9174303100000428
455,3996,Cc1onnc1NC=N,-0.7993046099999788
456,4254,N=POCCC(=O)NO,-0.9668931500000042
457,2266,Cc1cc(F)nc(C)n1,-0.1462875899999858
458,1507,C#CC1=CC=C[C@H]1C(Cl)(Cl)Cl,-0.1290907899999922
459,4808,CCSCCO,-0.5303883900000415
460,2290,C#Cc1c[nH]c(C(=O)O)c1,-0.6282494900000302
461,994,CNCC1=N[C](O)[CH]1,-1.1312688799999933
462,2904,O=[N+]([O-])C1=CSC=C[C@H]1[N+](=O)[O-],-0.4461469500000135
463,1343,COc1cccnc1F,-0.3133322000000476
464,341,NC(=O)C(O)[C@@H](N)F,-0.9754738700000304
465,3,CO[C@@H]1C=CC=C1C#N,-0.5446654300000375
466,751,N#Cc1cc(Cl)c2c(c1)ONO2,-0.5246301700000231
467,4671,N#CC1=CCC=C1F,-0.5119230299999913
468,2045,Nc1c[nH]cc1C(Cl)(Cl)Cl,-0.2574443300000268
469,33,N/C=C\c1oc(=O)[nH]c1O,-0.9198173199999928
470,4567,O=[N+]([O-])c1cnc(C(Br)(Br)Br)cn1,-0.4077811300000178
471,352,O=C(CO)c1ncco1,-0.5569482900000082
472,2418,COc1csc(=O)n1OO,-0.8695606599999905
473,3646,O=CC(=O)[C@H]1CNC1=O,-0.571081950000007
474,899,O=[N+]([O-])c1csc(O)c1,-0.474984940000013
475,695,C#Cc1[nH]ccc1F,-0.2636708299999952
476,4553,Oc1cc(O)c(O)cn1,-0.6464060000000131
477,4594,C#CC1=CSC=C([N+](=O)[O-])C1,-0.4981028799999762
478,70,CNc1sccc1[N+](=O)[O-],-0.5295099500000333
479,4728,CC(=O)O,-0.4587238100000093
480,2043,NC1=COC(O)=CO1,-0.3861344599999938
481,2414,C=CC1=CC=C(C#N)C1,-0.5633744200000024
482,3724,Cn1cc(C#N)cc1[N+](=O)[O-],-0.4800149899999724
483,1331,N#CC1=COC=C[C@H]1N,-0.6417335300000104
484,2437,N#CC1=COC=CO1,-0.4743070999999759
485,1898,NN1Oc2ccc(F)cc2O1,-0.1946181799999919
486,1767,Oc1c[nH]cc1F,-0.2946528300000182
487,285,O=C1N[C]2[CH]CO[C@H]2O1,-0.5511729000000116
488,1973,N#Cc1cscc1C(Br)(Br)Br,-0.5825788900000362