Testset.csv

,Unnamed: 0,input,HOMO,LUMO
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119,2032,Cc1ccc(F)[nH]1,-5.913,-0.6149
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123,46,N#CC1=CSC([N+](=O)[O-])=CS1,-6.3593,-3.5347
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272,898,Fc1nccnc1Cl,-7.864,-2.3782
273,1808,CCc1sccc1Cl,-6.6178,-0.9224
274,473,Cc1c[nH]cc1C#N,-6.5171,-0.9306
275,2908,N=C1O[C@@H]2[C@H]3O[C@@H]2[C@@]13O,-7.4069,-0.8734
276,61,N=c1cc[nH]c(O)c1F,-6.098,-0.9496
277,2915,Fc1nccnc1C(Br)(Br)Br,-7.9348,-2.634
278,1036,Oc1cc(C(Cl)(Cl)Cl)cs1,-6.4382,-1.7687
279,383,CNc1csc(C#N)c1,-5.913,-2.0082
280,2907,S,-7.7634,-0.6884
281,1022,O=c1[nH]n(O)c2c1ccn2O,-6.5497,-1.3768
282,1020,COCC#N,-7.8967,-0.8245
283,2571,N=c1oc(O)ccc1O,-5.7443,-1.619
284,590,Fc1ccc(F)c2c1NSN2,-5.8531,-1.5456
285,2011,C#Cn1c(F)c(C)[nH]c1=O,-6.2667,-0.6285
286,969,Nc1cccc(F)c1N,-5.7334,-0.6149
287,3001,N#C[C@@H]1C=CC=C1N,-5.5402,-1.0285
288,696,Clc1cc(C(Cl)(Cl)Cl)cs1,-6.9715,-1.7061
289,422,Fc1ccccc1F,-7.3198,-0.9714
290,2134,C=Cc1csc(N)c1,-5.8722,-1.3224
291,253,O=C(O)C1=COC=CO1,-6.0763,-2.1905
292,3234,Nc1sc(=O)oc1CNO,-6.2504,-0.966
293,3062,NC(=O)C1=CC=C[C@H]1O,-6.6858,-2.2639
294,1871,Cc1[nH]ccc1O,-5.7715,-0.6149
295,2075,C#CC1=COC(C#N)=CO1,-6.1688,-2.2612
296,540,N#Cc1cc(N)c[nH]1,-5.7933,-1.2898
297,3460,C#Cc1cc(C(Cl)(Cl)Cl)c[nH]1,-6.3511,-1.6707
298,625,CC1=CN([O])C=C[CH]1,-6.8191,-1.7823
299,1635,C=C/C=C/C,-6.2613,-0.9251
300,1508,Cc1nc2cccn2[nH]1,-5.63,-0.6204
301,2949,Clc1ccccn1,-7.5076,-1.4585
302,993,CONn1c(=O)[nH][nH]c1=O,-7.396,-0.6231
303,1662,Cc1ccc(C(=O)O)s1,-6.8844,-2.117
304,3082,C#CC1=C([N+](=O)[O-])OC=CC1,-6.6368,-3.6653
305,3205,NC(=O)n1ccc(N)n1,-6.3892,-1.2109
306,1532,CCC1=C([N])N1,-8.4573,-2.3782
307,367,CNc1[nH]ccc1C#N,-5.5701,-0.5877
308,2914,O=c1[nH]ccnc1C(F)(F)F,-7.3307,-2.7619
309,1224,NC1=COC(C(Cl)(Cl)Cl)=CO1,-5.6082,-1.7279
310,1691,O=C1O[C@H]2CN[C@H]2C1=O,-7.1185,-3.1265
311,1218,C[C]1N=C(O)[CH]N=C1F,-7.0831,-2.0
312,560,N#CC1=COC(C(Cl)(Cl)Cl)=CO1,-6.5171,-2.3646
313,1832,Oc1cncc(O)c1O,-6.7266,-1.1782
314,579,Cn1ccc(O)c1,-5.8504,-0.6013
315,1353,OC1=CC=C(F)C1,-5.7334,-0.7918
316,2826,C#CC1=COC=C(OC)O1,-5.7279,-1.3796
317,2469,O=C(O)C1=CSC=C([N+](=O)[O-])S1,-6.7184,-3.5211
318,775,O=[N+]([O-])c1cnc(C(Cl)(Cl)Cl)cn1,-8.3375,-3.9755
319,995,N=C(O)C1=COC(N)=CO1,-5.8177,-1.6081
320,638,NCc1ccncc1,-7.4015,-1.2136
321,3308,Cc1cc(F)c(=N)on1,-7.2219,-2.5388
322,3157,C1COCCO1,-7.1293,-0.5714
323,2365,COCCOC,-7.377,-0.5578
324,3201,C#CC1=CSC=C[C@H]1C#C,-6.2504,-1.5945
325,500,NC(=O)Nc1c[nH]cn1,-5.9973,-0.5986
326,2304,Fc1ccc(F)[nH]1,-6.2096,-0.6258
327,1765,Cc1cc(=O)[nH]c(F)n1,-7.3933,-1.7877
328,3092,O=c1cncc(C(F)(F)F)[nH]1,-7.4096,-2.8082
329,2700,N=c1[nH]nc2n1CCO2,-6.0763,-0.5932
330,3251,F[C@H]1CC[C@@H](F)SC1,-6.9116,-0.604
331,893,C#Cc1cnc(C(=O)O)cn1,-7.6191,-3.0041
332,1225,O=[N+]([O-])c1sccc1C(Br)(Br)Br,-7.777,-3.7796
333,1276,C[C@@H]1C=CSC(O)=C1,-5.8613,-0.6149
334,879,Cn1cc(F)cc1[N+](=O)[O-],-7.1321,-3.2109
335,1913,COC1=COC(N)=CO1,-5.4749,-0.6122
336,1908,CC=C(C)C,-6.4001,-0.6557
337,2927,Cn1c(=O)[nH]c2c1sn2N,-6.4627,-2.8218
338,1104,C#Cc1ccsc1C,-6.4028,-1.1646
339,1991,Nc1cccc([N+](=O)[O-])c1,-6.2858,-3.3442
340,149,CC1=CSC(O)=CS1,-5.8722,-0.9061
341,2098,C=C(F)F,-7.7797,-0.6421
342,551,C[C@H]1CCC(=O)O1,-8.4083,-0.6857
343,1986,O=Cc1ccc(Cl)cc1,-7.4395,-2.6286
344,193,FC1=C[C@H](F)C=CS1,-6.9933,-1.3333
345,405,C[C]1N=C(NC=O)[N]N1,-7.0804,-1.0857
346,1484,O=c1[nH]cccc1O,-6.2286,-1.4612
347,519,C#CC1=CC=C[C@H]1F,-6.4436,-2.3755