Testset.csv

,Unnamed: 0,input,HOMO,LUMO
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8,2467,O=C(O)c1cc[nH]c1[N+](=O)[O-],-7.5974,-3.7061
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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