,Unnamed: 0,input,HOMO,LUMO
0,419,Cc1ccsc1[N+](=O)[O-],-7.5266,-3.3742
1,220,N#CCF,-8.8164,-1.3496
2,1280,CC(=O)c1csc(O)c1,-6.4164,-2.1306
3,2218,O=C[C@H]1OC(=O)N2C[C@@H]12,-7.8341,-1.932
4,1629,N#Cc1cscc1C(F)(F)F,-7.7117,-2.0245
5,1771,O=[N+]([O-])C1=CSC=C(F)S1,-6.1905,-3.6354
6,620,O=S(=O)(F)C(F)(F)C(F)(F)F,-8.8409,-1.9701
7,692,S=C1SCCS1,-6.9389,-2.5143
8,2467,O=C(O)c1cc[nH]c1[N+](=O)[O-],-7.5974,-3.7061
9,1446,N#CC1=CC=C(C(Cl)(Cl)Cl)C1,-7.1674,-2.7673
10,2289,Nc1nc[nH]c1NC=O,-5.5021,-0.8762
11,1846,NC1=COC=C(F)O1,-5.5021,-0.6258
12,2265,Cc1cc(=O)c(F)c[nH]1,-6.8463,-1.3959
13,2012,Cc1ncoc(=O)c1F,-7.6817,-2.4925
14,1946,OC1=C(F)CC=CO1,-6.0518,-0.6476
15,2203,C[C@]12O[C@H]1C(=O)OC2=N,-8.4273,-2.1116
16,2711,Cc1cc(=O)[nH]c(F)n1,-7.3933,-1.7877
17,1913,Cn1c(F)ccc1F,-6.1416,-0.634
18,2449,CC1=C[C@H](O)C=CO1,-6.6042,-0.6095
19,473,C#Cc1ccc(Cl)cc1,-6.8218,-1.5782
20,1098,Cc1cncc([N+](=O)[O-])n1,-7.9239,-3.717
21,1909,O=[N+]([O-])c1ccc(O)[nH]1,-6.6667,-2.985
22,820,[O][N]C(F)(F)F,-7.9348,-4.0653
23,549,N#Cc1cc(C(Cl)(Cl)Cl)cs1,-7.6028,-2.3429
24,1043,N#Cc1cncc(C(Br)(Br)Br)n1,-7.9756,-2.9687
25,3074,C#C[C@H]1SCCS[C@H]1F,-6.7457,-0.6204
26,1031,O=C(O)c1cncc(F)n1,-8.1226,-2.9633
27,2592,O=[N+]([O-])C1=C(O)OC=CC1,-7.0232,-3.0259
28,3015,N#CC1=C(N)SC=CC1,-6.1878,-1.3034
29,1586,C#Cc1cscc1C#N,-7.015,-1.8993
30,803,COC1=C[CH]N([O])C=C1,-6.4926,-1.4748
31,340,C#C/C=C/C,-6.6586,-1.0231
32,878,C#Cc1csc(C#N)c1,-6.9797,-2.2803
33,568,C=Cc1cscc1[N+](=O)[O-],-6.8627,-3.3606
34,2309,Cc1nc(=O)[nH]c(=N)[nH]1,-7.3144,-1.7034
35,2933,C#CC1=CC=C(F)C1,-6.1688,-1.6979
36,1845,CNC1=C(O)OC=CO1,-5.3225,-0.6149
37,658,C=CF,-7.845,-0.5904
38,1117,Fc1csc(F)c1,-6.9062,-0.9904
39,3008,N#CC1=CCC=C(N)S1,-5.9184,-1.9184
40,2887,N#C[C@@H]1C=CC=C1N,-5.5402,-1.0285
41,810,N#Cc1c(F)c(F)c(C#N)c(F)c1F,-8.0872,-3.4286
42,726,CCSCC(F)(F)F,-6.7348,-0.604
43,2985,O=C(O)C1=CSC(O)=CC1,-6.0871,-2.1088
44,618,C#Cc1cncc(Cl)n1,-7.4069,-2.498
45,2909,C#CC1=CCC=C(F)O1,-6.4028,-1.3496
46,1576,Fc1cscc1C(Br)(Br)Br,-7.298,-2.5687
47,1830,N=C(O)C1=COC(O)=CO1,-5.8667,-1.7796
48,2619,Cn1ccc(F)c1C(=O)O,-6.9171,-1.6735
49,2411,N=CN1C(=O)CN=C1N,-7.0395,-1.6054
50,1256,Cc1cncc(Cl)n1,-7.5484,-2.0952
51,2472,C=Cc1[nH]ccc1F,-5.8422,-0.9768
52,1420,O=[N+]([O-])C1=C(O)C=CC1,-7.0858,-3.064
53,127,O=C1C=CC(=O)C2=C1CC2,-7.845,-4.0871
54,784,FC(F)(F)OOC(F)(F)F,-8.879,-2.2585
55,532,CNc1cc(F)cs1,-5.5892,-0.6122
56,2556,FC1=CSC=CS1,-6.1361,-1.2326
57,2154,O=c1cc(CO)nco1,-7.7742,-2.3809
58,3202,O=c1cc(O)[nH]c(F)c1,-6.9851,-1.1238
59,2979,O=C(O)C1=C(O)CC=CS1,-5.8967,-1.8775
60,1155,C[C@@H]1C=CC=C1[N+](=O)[O-],-7.1647,-3.4231
61,113,N#Cc1nnc(C#N)nn1,-8.1334,-4.3075
62,630,O=Cc1cc(O)ccc1O,-6.2967,-2.5932
63,2892,C=CC1=C(O)C=CC1,-5.6137,-1.4476
64,463,Oc1c(Cl)cccc1Cl,-6.7674,-1.0367
65,360,CN=C=S,-7.2191,-0.6421
66,1656,Oc1cc(C(F)(F)F)cs1,-6.4708,-1.0122
67,1202,N#Cc1nccnc1C(F)(F)F,-8.294,-3.0939
68,1284,Clc1cc(C(Cl)(Cl)Cl)cs1,-6.9715,-1.7061
69,1754,C#CC1=C(C#N)CC=C1,-6.8409,-2.6231
70,2870,O=C(O)[C@@H]1C=COC(F)=C1,-6.8082,-1.2598
71,1073,Fc1cnc(F)cn1,-7.9702,-2.449
72,1762,F[C@@H]1CSC[C@H](F)S1,-6.7538,-0.6122
73,690,O=C1CCN1,-7.7362,-0.5796
74,2145,N=C1O[C@H]2CO[C@H]2C1=O,-7.7307,-3.2218
75,1048,Nc1cncc([N+](=O)[O-])n1,-6.8463,-3.6218
76,1808,OC1=COC(F)=CO1,-5.7878,-0.6204
77,2826,C#Cc1c[nH]c(F)c1,-6.2341,-0.6258
78,3148,N=C(O)C1=COC=C(N)O1,-5.5511,-1.7034
79,542,Clc1cscc1Cl,-6.9906,-1.1864
80,686,Fc1cccc(F)c1,-7.3361,-0.9904
81,92,C=C(C)C(=O)OC,-7.7062,-1.883
82,1904,FC1=COC(F)=CC1,-6.4899,-0.6122
83,873,c1cnc2ncncc2n1,-7.5974,-3.2027
84,3142,C#CC1=CSC(C(=O)O)=CS1,-6.4191,-2.5306
85,1213,Nc1cnc(C(F)(F)F)cn1,-6.7212,-1.9102
86,1035,Nc1cncc(C(F)(F)F)n1,-6.7048,-2.0898
87,597,COc1ccc([N+](=O)[O-])s1,-6.8463,-3.249
88,851,C=Cc1csc([N+](=O)[O-])c1,-6.7919,-3.5402
89,2740,Nc1cnc(O)c(F)c1,-5.9837,-1.2762
90,2587,O=[N+]([O-])[C@@H]1C=COC=C1O,-6.5198,-2.8299
91,922,C=Cc1csc(Cl)c1,-6.2994,-1.551
92,3077,F[C@@H]1SCCS[C@@H]1F,-6.8491,-0.6068
93,3072,C#CC1=C([N+](=O)[O-])CC=CS1,-6.5008,-3.5946
94,3150,C#C[C@@]1(F)COCCO1,-7.5103,-0.7211
95,2381,Nc1[nH]ncc(=O)c1N,-5.8831,-1.4803
96,2597,FC1=COC=CO1,-5.796,-0.6911
97,2287,NC(=O)n1cncc1N,-5.8477,-1.1619
98,1617,CCc1cc(Cl)cs1,-6.6205,-0.9496
99,2458,COc1ccc([N+](=O)[O-])[nH]1,-6.5906,-2.985
100,17,Fc1c(F)c(F)c(F)c(F)c1F,-7.7797,-1.6735
101,2415,NC(=O)c1n[nH]cc1N,-6.0082,-1.2952
102,187,CCc1cccs1,-6.4926,-0.8517
103,534,FC(F)(F)c1cscc1C(F)(F)F,-7.6545,-1.532
104,2242,N#C[C@H]1OC[C@H](C=O)O1,-8.1334,-1.9701
105,2155,O=Cc1ncoc1CO,-7.5729,-2.3673
106,2698,Cn1nc(F)ccc1=O,-7.2436,-2.449
107,3122,O=C(O)[C]1SC=CS[C]1C(=O)O,-6.83,-3.4204
108,2834,Nc1[nH]ccc1C(=O)O,-5.7143,-0.9714
109,1376,Cn1c(F)ccc1C#N,-6.6559,-1.3251
110,592,CNc1cc(Cl)cs1,-5.5783,-0.6285
111,1,CC[C@H](C)N,-7.494,-0.5823
112,2547,NC1=COC=C(O)C1,-5.5048,-0.6149
113,912,Fc1cscc1Cl,-7.0885,-1.1864
114,1167,O=C(O)c1ncc[nH]c1=O,-7.2491,-3.0694
115,836,[O][N]OO,-8.6994,-3.4748
116,3066,C#CC1=CSC=C([N+](=O)[O-])C1,-6.4436,-3.4204
117,178,Nc1cccs1,-6.0164,-0.6122
118,2899,C#CC1=CCC(F)=CO1,-6.3511,-1.2762
119,3093,O=C(O)C1=CSC=CS1,-6.3212,-2.3946
120,3197,C=CC1=COC=C(N)O1,-5.3742,-1.1973
121,1760,C#CC1=CSC=C(F)C1,-5.9511,-1.4775
122,2891,C=CC1=CC=C(F)C1,-5.8558,-1.6217
123,3136,C#CC1=C(C=C)SC=CS1,-6.049,-2.2204
124,1158,Nc1ncc[nH]c1=O,-6.0735,-1.6762
125,2103,O=C1O[C](O)[C]2CCN21,-6.2395,-0.6285
126,594,CCc1csc(F)c1,-6.6069,-0.7728
127,2792,O=[N+]([O-])C1=CSC([N+](=O)[O-])=CC1,-6.9933,-3.5782
128,1989,Cn1cc(N)c(C#N)c1,-5.7851,-0.8408
129,210,O=Cc1cc(Cl)cc(Cl)c1,-7.4178,-2.8381
130,3076,FC1=COC=C(C(Cl)(Cl)Cl)O1,-6.1987,-1.7605
131,1686,O=C(O)c1csc(Cl)c1,-6.9742,-1.9918
132,796,N#CC#N,-8.8409,-2.9769
133,3145,C#CC1=CSC(C)=CS1,-6.03,-1.7551
134,952,Nc1ccsc1C(=O)O,-6.098,-1.7388
135,1203,N#Cc1cnc(N)cn1,-6.781,-2.1061
136,2424,CC(=O)[C]1N=C(N)[N]N1,-6.6314,-2.6177
137,2989,N#CC1=CSC(C(=O)O)=CC1,-6.7946,-2.3184
138,2384,[NH][C]1NC(=N)COC1=N,-7.3361,-2.1007
139,1448,ClC(Cl)(Cl)C1=CSC=CC1,-6.1524,-1.7632
140,2739,Cc1ncc(O)nc1F,-7.0613,-1.9156
141,1672,O=C(O)c1csc(C(F)(F)F)c1,-7.6083,-2.1224
142,38,C=C(CC)C(=O)O,-7.7688,-1.9592
143,82,C=COCC,-6.7565,-0.5632
144,2568,C#CC1=COC=C(C#C)C1,-6.264,-1.6217
145,1472,N#CC1=CCC=C1F,-6.9225,-2.1061
146,280,F[C@@H]1CCSC[C@@H]1F,-6.4491,-0.5877
147,2481,CC1=C[C@H](C#N)C=CO1,-6.5443,-0.9143
148,1367,N#CC1=C[C@H](F)C=CO1,-7.4423,-2.2204
149,3196,O=[N+]([O-])C1=COC=C([N+](=O)[O-])O1,-7.0912,-4.0055
150,828,c1ccc2[nH]ncc2c1,-6.4382,-1.3741
151,3168,O=C(O)C1=COC=C(O)O1,-5.9048,-2.1143
152,356,ClC(Cl)C(Cl)Cl,-8.5062,-1.287
153,906,CC(=O)c1ccsc1Cl,-6.9443,-2.3265
154,1212,N#Cc1cnc(C(Br)(Br)Br)cn1,-7.9729,-3.1837
155,1175,Nc1c[nH]c(=O)cn1,-5.962,-2.2748
156,669,N#Cc1cccc(Cl)c1,-7.4559,-2.136
157,265,Nc1ccsc1N,-5.5375,-0.6421
158,2329,Cc1nccc(F)c1O,-6.8681,-1.0775
159,2644,OC1C=CSC=C1,-6.2695,-0.6775
160,663,O=Cc1ccc(Cl)cc1,-7.4395,-2.6286
161,1910,FC1=CCC=CO1,-6.3048,-0.6176
162,2271,Cc1oc(=N)ccc1F,-6.2858,-1.9755
163,400,Cc1cnccn1,-7.5348,-2.0626
164,2076,O=C[C@@]1(O)[C@@H]2N=CO[C@@H]21,-7.3742,-1.853
165,2516,O=[N+]([O-])C1=CC=C(O)C1,-6.6178,-3.181
166,1306,CC(=O)c1cc(O)cs1,-6.596,-2.468
167,2542,N[C@@H]1C=COC=C1[N+](=O)[O-],-6.9661,-3.2381
168,2089,Oc1ccnc(O)c1O,-6.5008,-0.8435
169,1942,C=Cc1cc(N)c[nH]1,-5.4286,-0.936
170,2138,COc1cc(=O)nco1,-7.3443,-1.9238
171,932,Oc1cscc1Cl,-6.5089,-0.9442
172,629,FC(F)N(C(F)(F)F)C(F)(F)F,-8.8627,-0.6176
173,2092,Oc1cc(O)c(O)cn1,-6.313,-1.053
174,986,FC1=CC=C[C@@H]1F,-6.615,-2.0054
175,498,C=Cc1ccc(C(=O)O)s1,-6.5797,-2.5714
176,1627,C#Cc1cscc1[N+](=O)[O-],-7.094,-3.4231
177,372,O=C1NC[C@H](CCl)O1,-7.7933,-0.6476
178,325,C=NO,-8.1715,-1.0639
179,2850,CC1=C(N)C=CC1,-5.5511,-0.6068
180,3042,O=C(O)c1ccc(O)cc1,-6.8409,-1.8367
181,2564,O=[N+]([O-])[C@@H]1C=COC(O)=C1,-6.8191,-2.6966
182,1430,Cn1cc(F)c([N+](=O)[O-])c1,-7.0341,-3.0721
183,2162,O=C1N[C]2OCC[C]2O1,-5.913,-0.6095
184,2075,Cc1cnc(O)oc1=O,-7.1838,-2.1823
185,3165,C#C[C@H]1OCCO[C@H]1F,-7.5647,-0.6068
186,1397,O=C(O)C1=CC=C(O)C1,-6.1552,-1.9973
187,3130,N=C(O)C1=CSC=CS1,-6.1062,-1.8476
188,2754,Nc1cc(F)cc(=O)[nH]1,-6.1089,-1.1047
189,1320,CCc1ccc(Cl)s1,-6.4463,-1.0122
190,1816,NC1=C(F)SC=CS1,-5.8694,-1.083
191,1515,Fc1cccc2c1ON(F)O2,-8.1634,-4.2776
192,614,Cc1csc(Cl)c1,-6.4871,-0.9034
193,30,O=C(O)CCCO,-7.7851,-0.6748
194,567,Nc1sccc1C(=O)O,-5.9048,-1.2762
195,1303,Cc1ccsc1C,-6.3484,-0.7129
196,2038,O=C1OC[C@H]2N[C@H]2C1=O,-7.8259,-2.8
197,762,OC1CCCC1,-7.894,-0.5986
198,2563,N#Cc1cc(C(=N)O)c[nH]1,-7.0014,-1.57
199,275,O=C(O)c1csc(C(=O)O)c1,-7.543,-2.3619
200,245,Cc1cccnc1,-7.3062,-1.3605
201,2437,C[C]1C(=O)N[N]N=C1N,-6.6912,-2.2095
202,3009,O=C(O)[C@@H]1C=CSC(O)=C1,-6.2123,-1.17
203,491,FC(F)(F)c1sccc1C(Cl)(Cl)Cl,-7.5402,-2.2313
204,1920,ClC(Cl)(Cl)c1ccc[nH]1,-6.5144,-1.7632
205,643,O=C1C=CC(=O)C(O)=C1,-7.5838,-4.0653
206,1626,C#Cc1sccc1C=C,-6.245,-1.8204
207,260,O=C1OCCS1,-7.5947,-0.887
208,2941,C#C[C@@H]1C=COC([N+](=O)[O-])=C1,-6.9987,-3.5864
209,2808,C=CC1=C(C#N)OC=CO1,-6.0218,-2.4871
210,1264,N#Cc1cc(F)cc2c1ONO2,-6.8055,-2.3048
211,1984,O=C(O)C1=COC=C(F)C1,-6.6776,-2.0054
212,1224,CC(=O)c1nccnc1O,-7.4504,-2.8
213,2085,O=C1OC2=NCC[C@@H]2O1,-8.3566,-1.1619
214,1975,Cn1ccc(F)c1,-6.2695,-0.585
215,2885,O=C(O)C1=C(F)CC=CO1,-6.5633,-2.1007
216,2668,Nc1cnc(N)n1C=O,-5.6871,-1.8041
217,2180,C/N=c1\occoc1=O,-7.0749,-2.5252
218,2113,O=Cn1cc(O)c(O)c1,-6.332,-1.6217
219,883,N#Cc1sccc1F,-7.4069,-2.2041
220,733,FC(F)(Cl)C(F)(Cl)Cl,-8.8736,-1.434
221,2689,Cc1cc(=N)onc1F,-7.1457,-2.5823
222,2083,O=c1occnc1CO,-7.347,-2.7755
223,1964,Oc1ccc(O)[nH]1,-5.2926,-0.6258
224,3185,CNC1=C(F)OC=CO1,-5.5728,-0.6449
225,3036,Cc1ccc(O)cc1,-6.3892,-0.6612
226,166,CN(C)C=O,-7.3117,-0.5741
227,2595,Cc1cc([N+](=O)[O-])c[nH]1,-6.6967,-2.9905
228,358,CSC(C)=O,-7.4722,-1.366
229,2022,Nc1ccc(F)c(=O)o1,-6.1307,-1.9211
230,666,C#CC=O,-8.7185,-2.9279
231,2339,Cn1cc(F)ccc1=O,-6.5443,-1.8422
232,2244,Cc1cc(F)[nH]c(=O)c1,-6.6205,-1.4803
233,2066,O=C1N2[C@@H]3[C@H](O)[C@@]1(O)[C@@H]32,-7.7171,-1.1265
234,976,C#CC1=CC=C[C@@H]1N,-6.1851,-1.8367
235,1532,Fc1ccc(Cl)s1,-6.7021,-1.1619
236,2193,O=c1onc(C2CC2)o1,-8.0572,-1.1211
237,914,C#Cc1csc(OC)c1,-6.528,-1.3197
238,1635,Nc1cscc1[N+](=O)[O-],-6.2123,-3.298
239,2517,N#Cc1ccc(C(=O)O)cc1,-7.8777,-2.7483
240,2631,C=Cc1ccc[nH]1,-5.5728,-0.8762
241,2718,Nc1[nH]ccc(=O)c1F,-6.5008,-1.0748
242,43,O=Cc1ccc(O)cc1,-6.9035,-2.2939
243,1219,CC(=O)c1cncc(Cl)n1,-7.7089,-3.0313
244,2771,N#CC1=COC=C(F)O1,-6.3021,-2.1088
245,2816,C#CC1=COC=C[C@H]1C#N,-6.5661,-1.5973
246,2794,Cn1ccc(N)c1F,-5.4368,-0.6503
247,2832,Cc1c[nH]cc1C#N,-6.5171,-0.9306
248,2172,O=Cc1nc(CO)co1,-7.4368,-3.0123
249,1037,O=C(O)c1cncc(=O)[nH]1,-7.3008,-3.0476
250,174,C[C@H]1COC(=O)O1,-8.7865,-0.5932
251,257,O=C1C=CC(=O)N=N1,-7.4259,-4.9089
252,1201,N#Cc1nccnc1C(Cl)(Cl)Cl,-8.1715,-3.102
253,69,Fc1cc(F)c(F)c(F)c1F,-7.6055,-1.2925
254,1099,O=[N+]([O-])c1cnc(C(Cl)(Cl)Cl)cn1,-8.3375,-3.9755
255,2570,Cc1cc[nH]c1N,-5.4504,-0.6122
256,3156,CC1=C([N+](=O)[O-])OC=CO1,-6.2858,-3.2517
257,2486,NC1=C(F)CC=C1,-5.6245,-0.6993
258,665,C[C@@H](O)CO,-7.894,-0.6068
259,1701,COc1cc(O)cs1,-5.9212,-0.6313
260,777,Sc1ccccn1,-6.6531,-1.4558
261,3053,C#CC1=CCC=C1C(=O)O,-6.7375,-2.1986
262,752,C=CC=C,-6.5933,-1.1891
263,886,Cc1cscc1Cl,-6.7756,-0.9034
264,222,Cn1cncn1,-7.8341,-0.5768
265,507,Nc1sccc1[N+](=O)[O-],-6.3729,-2.8109
266,2560,Oc1ccc[nH]1,-5.7198,-0.6204
267,1190,Cc1cnc(N)cn1,-6.7375,-1.7442
268,7,C=C/C=C/C=C,-6.0327,-1.668
269,1703,O=C(O)c1cc(C(Cl)(Cl)Cl)cs1,-7.5375,-2.3728
270,1354,OC1=C(F)SC=CS1,-6.2178,-1.1537
271,322,S=C1NCCN1,-6.5851,-0.6095
272,1825,N#CC1=CSC(O)=CS1,-6.2504,-2.3565
273,1476,OC1=C(F)CC=C1,-6.0218,-0.8707
274,2192,COc1nc(=O)cco1,-8.0164,-1.9592
275,2235,O=C[C@H]1/C(=N\O)[C@H]2O[C@H]21,-7.728,-2.1061
276,2473,Cn1cccc1[N+](=O)[O-],-7.1103,-3.0803
277,467,C1CSCCS1,-6.4164,-0.5687
278,369,FC1(F)CCCCS1,-7.0259,-0.5877
279,984,C=C[C@@H]1C=CC=C1C#N,-6.8001,-2.2639
280,453,C[C@H](O)c1ccco1,-6.5144,-0.6095
281,1414,OC1=CCC=C1C(Cl)(Cl)Cl,-6.1878,-1.619
282,2833,Cc1cc(C(Cl)(Cl)Cl)c[nH]1,-6.2531,-1.736
283,647,Oc1cccc(O)c1,-6.3674,-0.6122
284,1774,O=C(O)C1=C(F)OC=CO1,-6.4137,-2.1415
285,800,c1nnn[nH]1,-8.7974,-1.219
286,206,ClC(Cl)Cl,-8.7266,-1.5619
287,2509,FC1=C(C(Cl)(Cl)Cl)C=CC1,-6.7457,-1.6979
288,2809,Oc1c[nH]cc1C(Cl)(Cl)Cl,-6.1007,-1.7333
289,1894,Oc1cc(F)c[nH]1,-5.7824,-0.6013
290,2240,C[C@@H]1Oc2cnoc2O1,-6.362,-1.1347
291,945,FC(F)(F)c1ccc(Cl)s1,-7.1185,-1.766
292,1024,COc1cncc(N)n1,-6.5334,-1.5537
293,2105,COc1cc(C=O)no1,-7.064,-2.898
294,1568,O=C(O)c1ccsc1C(Br)(Br)Br,-7.2219,-2.683
295,2212,O=C1CNC(=O)[C@@]12CO2,-7.6654,-2.185
296,1518,Clc1cccc2c1ONO2,-6.5933,-1.0041
297,2707,Nc1c[nH]c(=O)cc1F,-5.9674,-1.6163
298,1040,C=Cc1cncc(N)n1,-6.6477,-2.1388
299,2935,O=C(O)C1=C(F)OC=CC1,-6.8218,-1.9428
300,1278,C#Cc1ccc(Cl)s1,-6.4164,-1.7279
301,1938,Cc1ccc(F)n1C,-5.8504,-0.6149
302,907,FC(F)(F)c1ccsc1Cl,-7.0205,-1.5782
303,500,COc1ccc(C#N)s1,-6.4708,-1.8177
304,2719,Cn1cncc(F)c1=O,-7.3225,-1.932
305,3184,CCC1=C(F)OC=CO1,-5.7143,-0.6449
306,1559,BrC(Br)(Br)c1cccs1,-6.977,-2.7374
307,2179,C#CCOC(=O)C(N)=O,-7.9919,-2.2503
308,885,Cc1cscc1O,-6.4164,-0.6557
309,35,NC(=S)C(N)=S,-6.5824,-3.0095
310,3068,C#C[C@@H]1C=CSC=C1N,-5.7252,-0.751
311,2368,C[C]1N=C(NC=O)[N]N1,-7.0804,-1.0857
312,2874,CC1=COC(F)=CC1,-6.1661,-0.6068
313,384,CNC,-7.1919,-0.5796
314,1325,CCc1ccsc1,-6.5062,-0.6612
315,2680,Nc1n[nH]c([C@H]2CO2)n1,-6.9144,-0.6285
316,1560,Oc1sccc1F,-6.3048,-0.7619
317,757,O=S(=O)(O)O,-8.811,-0.9551
318,2475,COc1cc[nH]c1,-5.8994,-0.5714
319,1707,Oc1csc(C(F)(F)F)c1,-6.6178,-1.5347