Table 5.

List of top 20 predicted binding affinity scores of generated compounds considering 3CLPro as the target protein

S. no.	Generated SMILES	Target name	Affinity score
1	CC1NNSC1C(=O)N1CCCC2(COOC2)C1	$6WQF\_1$	8.185683
2	CC1C(-N2CNNN2)C(=O)[NH]N1C1(C)CCCC1	$6WQF\_1$	8.044197
3	COC1CC(OC)CC(-N2NNNC2SCC(=O)N2CCCC2)C1	$6WQF\_1$	8.034753
4	COCCCN1CCC2C(CNC3NC(C)NN32)C1=O	$6WQF\_1$	8.018201
5	CCOC1CC(-C2NNN(CC(=O)N3CCCCC3)N2)CCC1OC	$6WQF\_1$	7.9934325
6	CCN(CC)C(=O)CSC1NNC(C)N1-C1CCC(OC)CC1	$6WQF\_1$	7.9907875
7	CCOC(=O)C1SC2NC(C)NC(N(CC)CC)C2C1C	$6WQF\_1$	7.9905686
8	CCOC(=O)C1SC2NC(C)NC(N)C2C1C	$6WQF\_1$	7.988122
9	CCN1C(SCC(=O)N2CCCC2(C)C)NNC1-C1CCSC1	$6WQF\_1$	7.985457
10	CN1NNNC1C(C#N)=C1C2CCC1C(C)(C)C2	$6WQF\_1$	7.9777865
11	CC1NNC(N(C)C(=O)CC(C)(C)C)S1	$6WQF\_1$	7.975503
12	COC1CCCC(-C2NNN(CC(=O)N3CCCC3)N2)C1	$6WQF\_1$	7.9716773
13	CCN(CC)C(=O)CSC1NNNN1-C1CCCC(OC)C1	$6WQF\_1$	7.966434
14	O=C(CSC1NNC2C(N1)[NH]C1CCCCC12)N1CCOCC1	$6WQF\_1$	7.9602075
15	CC1NOC(C)C1C(=O)OCC1NC(N)NC(N(C)C)N1	$6WQF\_1$	7.9530053
16	COC(=O)N1C(SC)NC2SC3C(C2C1=O)CC(C)(C)OC3	$6WQF\_1$	7.952138
17	CCOC(=O)C1SC2NCNC(NC(C)C)C2C1C	$6WQF\_1$	7.949462
18	COCC(C)NC(=O)CSC1NC(C)NC2SC(C)C(C)C12	$6WQF\_1$	7.946905
19	CC1CCCCC1-N1C(C)NNC1SCC(=O)N1CCC(C)CC1	$6WQF\_1$	7.9461155
20	CCCNC(=O)CC1CSC2NC(NC)C(C(N)=O)N12	$6WQF\_1$	7.9441066