Paper Number,SMILES string,SARS-CoV2 Mpro  Ki (nM),VeroE6-en ACE2 CPE EC50 (nM),RRCK Papp (AB)  (10-6cm/sec),"HLM CLint, app (ml/min/mg)"
1,CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C#N)C,"3.11 (1.47-6.60, n=6)","81.4 (69.2-83.7, n=28)",1.03 ± 0.46 (n=9),24.3 ± 3.41 (n=7)
2,CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C#N)C,"5.49 (3.86-7.80, n=3)",2740 (n=2),0.62 ± 0.28 (n=5),< 7.12 (n=9)
3,CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C#N)C,"1.12 (0.66-1.92, n=5)","118 (89.4-156, n=14)",0.61 ± 0.24 (n=2),8.1 ± 0.8 (n=13)
4,CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](C[C@@H]2CCNC2=O)C#N)OC(F)(F)F)NC(=O)C(F)(F)F,"0.71 (0.16-3.12, n=6)","80.9 (38.5-170, n=8)",1.12 ± 0.75 (n=9),<9.42 ± 1.89 (n=13)
5,CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](C[C@@H]2CCNC2=O)C#N)OC(F)(F)F)NC(=O)OC,"0.63 (0.22-1.79, n=6)","141 (107-186, n=14)",2.05 ± 0 (n=2),<7.12 (n=3)
6,CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](C[C@@H]2CCNC2=O)C#N)OC(F)F)NC(=O)C(F)(F)F,"2.83 (1.42-5.61, n=5)","193 (160-233, n=18)",1.25 ± 1.24 (n=14),<7.12 (n=3)
7,CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](C[C@@H]2CCNC2=O)C#N)OC(F)F)NC(=O)OC,"3.88 (2.70-5.58, n=4)","450 (279-727, n=12)",0.76 ± 0.42 (n=9),<7.12 (n=13)
8,CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](C[C@@H]2CCNC2=O)C#N)C(F)(F)F)NC(=O)C(F)(F)F,"4.46 (1.23-16.23, n=3)","65.5 (62.6-68.5, n=766)",0.71 ± 0.28 (n=15),13.0 ± 1.87 (n=21)
9,CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](C[C@@H]2CCNC2=O)C#N)C(F)(F)F)NC(=O)OC,"2.48 (1.21-5.06, n=5)","180 (164-197, n=154)",0.38 ± 0.18 (n=16),<7.12 (n=9)
10,CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](C[C@@H]2CCNC2=O)C#N)C(F)(F)F)NC(=O)OC,"0.17 (0.09-0.33, n=5)","46.2 (37.9-56.3, n=6)",0.40 ± 0.12 (n=8),9.5 ± 0.3 (n=3)
11,CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](C[C@@H]2CCCNC2=O)C#N)C(F)(F)F)NC(=O)OC,"13.27 (5.96-29.57, n=4)","488 (97.2-2450, n=5)",0.50 ± 0.3 (n=12),<7.12 (n=13)
12,CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](C[C@@H]2CCCNC2=O)C#N)C(F)(F)F)NC(=O)OC,"1.13 (0.76-1.67, n=6)","78.9 (50.6-123, n=9)",0.63 ± 0.28 (n=12),<7.12 (n=3)