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END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":339.17,\"logp\":1.04,\"tpsa\":93.19,\"ha\":21,\"hacc\":7,\"hdon\":5,\"rots\":5,\"rings\":2,\"velec\":126},{\"id\":19589,\"smiles\":\"CC(=O)Nc1cccc(C(=O)N2CCSCC2)c1\",\"cmpd_id\":1671,\"prot_id\":19620,\"protein_code\":\"Mpro-x0786_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0786_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 18 19 0 0 0 0 0 0 0 0999 V2000\\n 6.7850 -4.2730 21.9570 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7140 -4.7300 19.8820 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3970 -4.2130 20.1550 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4920 -4.3740 20.6620 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.9940 -6.6270 23.9450 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.6950 -7.8170 24.8280 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.9040 -4.4120 23.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.8880 -3.3960 23.9900 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0220 -3.4820 25.0570 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.1740 -4.5700 25.1850 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 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9.8860 -2.1940 23.7310 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.6960 -1.3980 21.7620 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5180 -0.5720 21.3230 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.2540 -1.3900 21.3630 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9910 -3.6490 22.2110 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5520 -2.8970 23.4160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3860 -3.3180 19.8640 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.0790 -2.6460 18.6880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 11 1 0\\n 1 12 1 0\\n 1 16 1 0\\n 11 10 1 0\\n 12 13 1 0\\n 16 15 1 0\\n 2 4 1 0\\n 4 6 2 0\\n 4 10 1 0\\n 3 17 2 0\\n 17 5 1 0\\n 17 18 1 0\\n 6 7 1 0\\n 10 9 2 0\\n 5 14 1 0\\n 5 15 1 0\\n 14 13 1 0\\n 7 8 2 0\\n 8 9 1 0\\nM 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0 0 0\\n 4.3670 -5.4590 22.9330 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6010 -5.2640 21.9170 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.7160 -4.8200 20.5010 C 0 0 2 0 0 0 0 0 0 0 0 0\\n 5.9030 -5.2950 19.6160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.6250 -4.0980 19.3490 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 4 1 1 6\\n 7 2 1 1\\n 2 9 1 0\\n 3 4 1 0\\n 4 7 1 0\\n 5 11 1 0\\n 5 12 1 0\\n 6 9 1 0\\n 7 11 1 0\\n 8 11 1 0\\n 9 10 1 0\\n 12 13 1 0\\n 13 14 1 6\\n 13 15 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":238.14,\"logp\":-1.11,\"tpsa\":84.75,\"ha\":15,\"hacc\":6,\"hdon\":6,\"rots\":7,\"rings\":0,\"velec\":92},{\"id\":19598,\"smiles\":\"CC(O)N[C@@H](CC(N)O)C(O)NC[C@H](C)S\",\"cmpd_id\":1679,\"prot_id\":19629,\"protein_code\":\"Mpro-x0981_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0981_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 15 0 0 0 0 0 0 0 0999 V2000\\n 1.2450 -8.6390 21.1250 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.6750 -7.2390 22.4800 N 0 0 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7.3870 -1.8460 25.3120 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.7690 -3.2940 18.2800 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 14 1 0\\n 1 17 1 0\\n 1 20 1 0\\n 2 4 1 0\\n 20 3 1 0\\n 4 7 1 0\\n 4 13 1 0\\n 5 15 1 0\\n 5 16 1 0\\n 5 18 1 0\\n 6 20 1 0\\n 7 9 1 0\\n 8 18 1 0\\n 9 10 1 0\\n 10 11 1 0\\n 10 12 1 0\\n 12 13 1 0\\n 12 20 1 0\\n 14 15 1 0\\n 16 17 1 0\\n 18 19 1 0\\n 19 21 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":338.17,\"logp\":2.34,\"tpsa\":67.17,\"ha\":21,\"hacc\":6,\"hdon\":4,\"rots\":4,\"rings\":2,\"velec\":126},{\"id\":19620,\"smiles\":\"COC1CCCC2SC(NC(O)CS)NC12\",\"cmpd_id\":1669,\"prot_id\":19651,\"protein_code\":\"Mpro-x1348_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1348_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 7.1240 -3.7790 21.3000 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.6910 -4.6610 27.6530 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5330 -4.7400 26.2360 O 0 0 0 0 0 0 0 0 0 0 0 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7.6470 -3.3270 22.0030 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6820 -2.1940 26.2560 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3010 -0.8940 26.8970 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9590 -0.5420 28.0720 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6650 0.6490 28.7160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7200 1.5030 28.1940 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0670 1.1700 27.0280 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3540 -0.0190 26.3760 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 7 1 0\\n 1 11 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 7 8 1 0\\n 11 10 1 0\\n 9 5 1 0\\n 5 12 1 0\\n 9 8 1 0\\n 9 10 1 0\\n 12 6 2 0\\n 12 13 1 0\\n 13 14 2 0\\n 13 18 1 0\\n 14 15 1 0\\n 18 17 2 0\\n 15 16 2 0\\n 16 17 1 0\\nM 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6.6790 -1.3470 26.8550 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.9640 -3.0910 25.2040 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5530 -3.7020 23.9460 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.5670 -4.5800 23.1720 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.2360 -5.1470 21.9430 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7250 -3.1920 21.8090 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.0720 -2.5970 23.0240 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4070 -3.8980 19.8250 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1070 -2.8280 19.0300 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 11 1 0\\n 1 12 1 0\\n 11 2 2 0\\n 11 10 1 0\\n 12 6 2 0\\n 13 12 1 0\\n 2 3 1 0\\n 2 4 1 0\\n 4 7 2 0\\n 7 9 1 0\\n 5 15 1 0\\n 5 16 1 0\\n 5 18 1 0\\n 15 14 1 0\\n 16 17 1 0\\n 18 8 2 0\\n 18 19 1 0\\n 9 10 2 0\\n 13 14 1 0\\n 13 17 1 0\\nM 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6.3720 -5.3490 22.2810 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.8320 -3.2960 25.4700 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7680 -3.7900 27.0160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8490 -5.0060 27.9110 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1280 -4.7330 29.2160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6870 -4.3460 28.9290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.5910 -3.1910 27.9460 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 7 1 0\\n 1 11 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 7 8 1 0\\n 11 10 1 0\\n 5 12 1 0\\n 5 13 1 0\\n 5 17 1 0\\n 9 12 1 0\\n 12 6 2 0\\n 13 14 1 0\\n 17 16 1 0\\n 8 9 1 0\\n 9 10 1 0\\n 14 15 1 0\\n 15 16 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":238.17,\"logp\":1.26,\"tpsa\":40.62,\"ha\":17,\"hacc\":2,\"hdon\":0,\"rots\":1,\"rings\":2,\"velec\":96},{\"id\":19626,\"smiles\":\"CC(=O)N[C@H](C)c1cccc(Cl)c1\",\"cmpd_id\":1635,\"prot_id\":19657,\"protein_code\":\"Mpro-x1382_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1382_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 13 13 0 0 0 0 0 0 0 0999 V2000\\n 13.8010 -1.8510 21.3570 Cl 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7170 -1.2340 23.5700 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.8850 -2.0090 22.9650 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 8.5350 -2.4800 21.6120 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.1830 -1.7020 20.5790 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.1140 -0.4700 20.6430 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8460 -2.3760 19.2470 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.2140 -1.2700 22.9860 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.4290 -0.1230 23.7410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.6680 0.4950 23.7420 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7160 -0.0250 23.0200 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.5030 -1.1670 22.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2770 -1.7870 22.2700 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 12 1 0\\n 12 11 1 0\\n 12 13 2 0\\n 3 2 1 6\\n 3 4 1 0\\n 3 8 1 0\\n 4 5 1 0\\n 8 9 2 0\\n 8 13 1 0\\n 5 6 2 0\\n 5 7 1 0\\n 9 10 1 0\\n 10 11 2 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":197.06,\"logp\":2.54,\"tpsa\":29.1,\"ha\":13,\"hacc\":1,\"hdon\":1,\"rots\":2,\"rings\":1,\"velec\":70},{\"id\":19627,\"smiles\":\"CC(=O)Nc1cccc(N2CCCC2=O)c1\",\"cmpd_id\":1657,\"prot_id\":19658,\"protein_code\":\"Mpro-x1384_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1384_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 6.6430 -3.6380 21.8380 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.2370 -3.2670 20.1310 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.0160 -4.0360 19.6800 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.8420 -3.6930 20.5100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.5830 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9.2370 -6.2330 26.2380 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.4450 -5.4640 27.1100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5180 -3.7170 23.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3300 -3.2370 22.2400 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5240 -6.0480 28.6320 Br 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.3710 -3.8200 26.6380 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 6 1 0\\n 1 14 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 6 7 1 0\\n 14 13 1 0\\n 5 7 1 0\\n 5 8 1 0\\n 5 13 1 0\\n 8 9 1 0\\n 9 10 2 0\\n 9 16 1 0\\n 10 11 1 0\\n 16 12 1 0\\n 11 12 2 0\\n 12 15 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":302.01,\"logp\":2.17,\"tpsa\":23.55,\"ha\":16,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":88},{\"id\":19629,\"smiles\":\"CC(=O)N1CCN(Cc2ccsc2)CC1\",\"cmpd_id\":1659,\"prot_id\":19660,\"protein_code\":\"Mpro-x1386_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1386_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 15 16 0 0 0 0 0 0 0 0999 V2000\\n 6.9480 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END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":224.1,\"logp\":1.41,\"tpsa\":23.55,\"ha\":15,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":82},{\"id\":19630,\"smiles\":\"CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1\",\"cmpd_id\":1660,\"prot_id\":19661,\"protein_code\":\"Mpro-x1392_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1392_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 19 21 0 0 0 0 0 0 0 0999 V2000\\n 6.0360 -4.2040 20.0210 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.7660 -3.2240 20.0900 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.2710 -2.6000 18.8200 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1320 -2.6720 21.2790 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4400 -3.0430 22.5140 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.4210 -3.5770 23.5210 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9600 -4.4060 24.5450 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8330 -4.9130 25.4880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.1770 -4.6030 25.4210 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.6490 -3.7820 24.4100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.7780 -3.2480 23.4500 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.3260 -2.3580 22.3390 C 0 0 2 0 0 0 0 0 0 0 0 0\\n 10.2900 -1.2970 22.8290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.5740 -1.2050 22.3080 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.4550 -0.2370 22.7590 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.0650 0.6580 23.7290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.7960 0.5850 24.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.9130 -0.3860 23.8080 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.2160 -1.7150 21.5120 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 4 1 0\\n 4 5 1 0\\n 4 19 1 0\\n 5 6 1 0\\n 19 12 1 0\\n 6 7 1 0\\n 6 11 2 0\\n 7 8 2 0\\n 11 10 1 0\\n 11 12 1 0\\n 8 9 1 0\\n 9 10 2 0\\n 12 13 1 1\\n 13 14 2 0\\n 13 18 1 0\\n 14 15 1 0\\n 18 17 2 0\\n 15 16 2 0\\n 16 17 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":251.13,\"logp\":3.18,\"tpsa\":20.31,\"ha\":19,\"hacc\":1,\"hdon\":0,\"rots\":1,\"rings\":3,\"velec\":96},{\"id\":19631,\"smiles\":\"CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1\",\"cmpd_id\":1661,\"prot_id\":19662,\"protein_code\":\"Mpro-x1402_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1402_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 18 19 0 0 0 0 0 0 0 0999 V2000\\n 6.4140 -5.1520 21.7450 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.6180 -3.5630 20.3120 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6030 -4.6900 19.7060 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.7590 -1.2830 25.6160 Cl 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4730 -4.5280 20.5530 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.5210 -5.3320 24.3900 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.9950 -6.3540 26.0310 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.2810 -3.8280 25.7700 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3610 -6.1000 22.1010 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.0250 -5.1430 26.7820 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.5860 -5.5750 23.2780 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5890 -4.3800 24.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.3410 -4.9220 22.8550 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.9770 -3.8020 26.0150 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.4740 -2.5460 26.2720 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.4990 -1.5480 26.0180 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.2450 -2.1130 25.8130 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.9080 -5.2610 25.8980 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 5 1 0\\n 1 9 1 0\\n 1 13 1 0\\n 5 2 1 0\\n 5 3 2 0\\n 9 11 1 0\\n 13 12 1 0\\n 4 17 1 0\\n 17 16 2 0\\n 17 8 1 0\\n 6 18 1 0\\n 6 11 1 0\\n 6 12 1 0\\n 18 7 2 0\\n 18 10 2 0\\n 18 14 1 0\\n 8 14 1 0\\n 14 15 2 0\\n 15 16 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":308.01,\"logp\":1.25,\"tpsa\":57.69,\"ha\":18,\"hacc\":4,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":100},{\"id\":19632,\"smiles\":\"CC(=O)N1CCN(C(O)c2cccs2)CC1\",\"cmpd_id\":1681,\"prot_id\":19663,\"protein_code\":\"Mpro-x1412_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1412_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 6.9100 -2.8960 21.0440 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1020 -2.5290 18.6070 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7130 -4.1580 19.6320 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5200 -3.2520 19.8030 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.2040 -2.7470 23.5560 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.2380 -1.3100 25.3140 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4820 -3.7120 22.1810 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.6500 -4.0140 23.0880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.7370 -1.9570 22.4460 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.6500 -1.6830 21.4210 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.3440 -2.4520 24.8730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.6350 -3.5400 25.7480 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.5320 -4.5600 25.5010 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.4020 -5.5890 26.4550 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.6250 -5.2450 27.5040 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8620 -3.7470 27.2730 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 7 1 0\\n 1 10 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 7 8 1 0\\n 10 9 1 0\\n 5 8 1 0\\n 5 9 1 0\\n 5 11 1 0\\n 11 6 1 0\\n 11 12 1 0\\n 12 13 2 0\\n 12 16 1 0\\n 13 14 1 0\\n 16 15 1 0\\n 14 15 2 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":240.09,\"logp\":0.9,\"tpsa\":43.78,\"ha\":16,\"hacc\":4,\"hdon\":1,\"rots\":2,\"rings\":2,\"velec\":88},{\"id\":19633,\"smiles\":\"CC(=O)N1CCN(Cc2cccs2)CC1\",\"cmpd_id\":1663,\"prot_id\":19664,\"protein_code\":\"Mpro-x1418_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1418_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 15 16 0 0 0 0 0 0 0 0999 V2000\\n 6.8280 -2.5170 20.8590 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1000 -2.4930 18.4110 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.8130 -4.0930 19.6280 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5090 -3.0810 19.6780 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.6610 -2.2340 23.0200 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5410 -1.2590 21.0600 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.8570 -1.5540 21.7360 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.9650 -2.5840 23.6050 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.9290 -1.4450 23.6420 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.0220 -1.2010 22.8020 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7050 -0.0180 23.1790 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.0230 0.7040 24.0940 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8790 -3.4580 22.8170 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5640 -3.1660 22.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.7920 -0.2100 24.8270 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 6 1 0\\n 1 14 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 6 7 1 0\\n 14 13 1 0\\n 5 7 1 0\\n 5 8 1 0\\n 5 13 1 0\\n 8 9 1 0\\n 9 10 2 0\\n 9 15 1 0\\n 10 11 1 0\\n 15 12 1 0\\n 11 12 2 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":224.1,\"logp\":1.41,\"tpsa\":23.55,\"ha\":15,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":82},{\"id\":19634,\"smiles\":\"COC1CCC(N2CCN(C(O)CS)CC2)CC1\",\"cmpd_id\":1664,\"prot_id\":19665,\"protein_code\":\"Mpro-x1425_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1425_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 18 19 0 0 0 0 0 0 0 0999 V2000\\n 5.5470 -3.6500 23.7470 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.2990 -2.3320 28.2990 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.7190 -2.2060 28.3050 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.4050 -2.5730 27.1780 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.7000 -4.2620 21.2810 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6000 -4.9620 19.4430 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.9020 -3.5310 26.3070 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.6180 -3.8800 25.1770 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.8530 -3.2960 24.8940 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3400 -2.3290 25.7780 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.6270 -1.9750 26.9090 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.2720 -4.9520 23.1120 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3120 -5.3940 22.1070 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.4140 -3.2930 22.1010 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4660 -2.6850 23.1100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3480 -4.1560 19.9800 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9020 -3.0090 19.1710 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.5300 -3.3680 18.4470 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 9 1 0\\n 1 12 1 0\\n 1 15 1 0\\n 2 3 1 0\\n 3 4 1 0\\n 4 7 1 0\\n 4 11 1 0\\n 5 13 1 0\\n 5 14 1 0\\n 5 16 1 0\\n 6 16 1 0\\n 7 8 1 0\\n 8 9 1 0\\n 9 10 1 0\\n 10 11 1 0\\n 12 13 1 0\\n 14 15 1 0\\n 16 17 1 0\\n 17 18 1 0\\nM 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0.5350 24.3380 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 1 0\\n 2 3 1 0\\n 3 4 1 0\\n 4 5 2 0\\n 4 11 1 0\\n 5 6 1 0\\n 11 10 2 0\\n 6 7 2 0\\n 7 8 1 0\\n 7 10 1 0\\n 8 9 3 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":147.08,\"logp\":1.39,\"tpsa\":48.71,\"ha\":11,\"hacc\":3,\"hdon\":1,\"rots\":2,\"rings\":1,\"velec\":56},{\"id\":19557,\"smiles\":\"Cc1ccc(OCC(=O)N2CCN(C)CC2)cc1\",\"cmpd_id\":1579,\"prot_id\":19588,\"protein_code\":\"Mpro-x0354_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0354_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 18 19 0 0 0 0 0 0 0 0999 V2000\\n 13.1470 -1.0080 22.6370 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.3320 -1.2640 23.8250 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.9000 -2.3440 25.7650 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.6000 -0.0670 24.2270 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.9710 -1.4630 25.4310 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.3300 -0.4400 27.6490 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.8860 -0.3240 25.5320 C 0 0 0 0 0 0 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12 17 1 0\\n 13 14 1 0\\n 17 16 2 0\\n 14 15 2 0\\n 15 16 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":244.1,\"logp\":2.19,\"tpsa\":41.99,\"ha\":18,\"hacc\":2,\"hdon\":1,\"rots\":4,\"rings\":2,\"velec\":92},{\"id\":19566,\"smiles\":\"O=C(Nc1ccccc1)Nc1cccnc1\",\"cmpd_id\":118,\"prot_id\":19597,\"protein_code\":\"Mpro-x0434_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0434_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 9.0980 0.7170 20.8630 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.5440 -0.2000 21.3730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.1810 -0.9260 22.4450 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.4660 -0.4470 22.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.5000 0.3870 23.9490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.7040 0.9000 24.3650 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.8650 0.5840 23.6730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.8230 -0.2500 22.5690 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.6120 -0.7630 22.1470 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.2370 -0.6260 20.9410 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5590 0.0580 19.8740 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3530 0.6830 20.1520 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.7260 1.3390 19.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3210 1.3050 17.8490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4720 0.7100 17.6440 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1030 0.0840 18.6020 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 10 1 0\\n 3 4 1 0\\n 10 11 1 0\\n 4 5 2 0\\n 4 9 1 0\\n 5 6 1 0\\n 9 8 2 0\\n 6 7 2 0\\n 7 8 1 0\\n 11 12 2 0\\n 11 16 1 0\\n 12 13 1 0\\n 16 15 2 0\\n 13 14 2 0\\n 14 15 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":213.09,\"logp\":2.73,\"tpsa\":54.02,\"ha\":16,\"hacc\":2,\"hdon\":2,\"rots\":2,\"rings\":2,\"velec\":80},{\"id\":19570,\"smiles\":\"O=C(NCCc1ccncc1)NC1CCCCC1\",\"cmpd_id\":265,\"prot_id\":19601,\"protein_code\":\"Mpro-x0540_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0540_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 18 19 0 0 0 0 0 0 0 0999 V2000\\n 2.8110 1.4890 24.2040 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.8500 2.3280 23.3540 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.9960 2.4620 22.4700 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.1310 1.5700 22.5580 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.8090 0.3310 21.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.2400 0.4410 20.2650 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3130 -0.3290 19.8130 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.7000 -0.2210 18.4840 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.0640 0.5830 17.6620 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0270 1.3200 18.0640 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.5710 1.2890 19.3780 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.7700 3.2700 23.1340 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.5690 3.3120 23.9420 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.4560 4.7540 24.4430 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -0.8680 5.0070 25.1450 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -2.0330 4.6860 24.2190 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -1.9740 3.2520 23.7090 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -0.6190 2.8970 23.0880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 12 1 0\\n 3 4 1 0\\n 13 12 1 0\\n 4 5 1 0\\n 5 6 1 0\\n 6 7 2 0\\n 6 11 1 0\\n 7 8 1 0\\n 11 10 2 0\\n 8 9 2 0\\n 9 10 1 0\\n 13 14 1 0\\n 13 18 1 0\\n 14 15 1 0\\n 18 17 1 0\\n 15 16 1 0\\n 16 17 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":247.17,\"logp\":2.26,\"tpsa\":54.02,\"ha\":18,\"hacc\":2,\"hdon\":2,\"rots\":4,\"rings\":2,\"velec\":98},{\"id\":19572,\"smiles\":\"O=C(CC1CCCCC1)Nc1cccnc1\",\"cmpd_id\":510,\"prot_id\":19603,\"protein_code\":\"Mpro-x0678_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0678_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 9.3680 1.1120 21.0320 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.8120 0.3220 21.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.3520 -0.1440 23.0660 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.8670 -0.0690 23.1260 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.5080 -1.0370 22.1340 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7630 -1.7020 22.6880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.5520 -0.8480 23.6720 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7110 -0.1420 24.7310 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2210 -0.3910 24.5640 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5600 -0.2470 21.3550 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9510 0.1800 20.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7070 0.7820 20.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0950 1.2170 19.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7610 1.0320 17.9010 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9560 0.4630 17.8400 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5800 0.0350 18.9160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 10 1 0\\n 4 3 1 0\\n 10 11 1 0\\n 4 5 1 0\\n 4 9 1 0\\n 5 6 1 0\\n 9 8 1 0\\n 6 7 1 0\\n 7 8 1 0\\n 11 12 2 0\\n 11 16 1 0\\n 12 13 1 0\\n 16 15 2 0\\n 13 14 2 0\\n 14 15 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":218.14,\"logp\":2.99,\"tpsa\":41.99,\"ha\":16,\"hacc\":2,\"hdon\":1,\"rots\":3,\"rings\":2,\"velec\":86},{\"id\":19593,\"smiles\":\"NC(=O)[C@H]1CCC[C@H]1c1ccsc1\",\"cmpd_id\":1600,\"prot_id\":19624,\"protein_code\":\"Mpro-x0874_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0874_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 13 14 0 0 0 0 0 0 0 0999 V2000\\n 10.1460 3.1660 22.2570 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.3600 1.9240 22.2570 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.0330 1.4150 21.2050 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.9730 1.2720 23.6270 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 7.6480 1.1740 23.7750 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.2650 -0.3390 23.3690 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.6370 -1.0300 23.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.5540 -0.2880 23.7200 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 10.9830 -0.3720 23.1290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.9840 0.5570 23.5040 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.2420 0.3470 22.8880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.0580 -1.0540 21.8550 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.3680 -1.3720 22.2140 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 1 0\\n 2 3 2 0\\n 4 2 1 6\\n 4 5 1 0\\n 4 8 1 0\\n 5 6 1 0\\n 8 7 1 0\\n 8 9 1 6\\n 6 7 1 0\\n 9 10 1 0\\n 9 13 2 0\\n 10 11 2 0\\n 13 12 1 0\\n 11 12 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":195.07,\"logp\":2.12,\"tpsa\":43.09,\"ha\":13,\"hacc\":2,\"hdon\":1,\"rots\":2,\"rings\":2,\"velec\":70},{\"id\":19595,\"smiles\":\"NS(=O)(=O)c1ccc(Br)cc1\",\"cmpd_id\":1602,\"prot_id\":19626,\"protein_code\":\"Mpro-x0946_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0946_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 11 11 0 0 0 0 0 0 0 0999 V2000\\n 9.3080 5.1830 22.9770 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.4100 1.1440 23.1630 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.1390 5.2580 25.2850 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.1670 1.2110 23.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.5080 6.2050 23.4890 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.6190 2.4830 24.0520 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2890 3.6710 23.6820 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.5380 3.5400 23.0570 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.1040 2.2930 22.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.2180 -0.6070 22.7190 Br 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.6210 5.1940 23.9610 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 11 1 1 0\\n 11 3 2 0\\n 11 5 2 0\\n 11 7 1 0\\n 2 4 2 0\\n 2 9 1 0\\n 2 10 1 0\\n 4 6 1 0\\n 9 8 2 0\\n 6 7 2 0\\n 7 8 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":234.93,\"logp\":1.1,\"tpsa\":60.16,\"ha\":11,\"hacc\":2,\"hdon\":1,\"rots\":1,\"rings\":1,\"velec\":60},{\"id\":19596,\"smiles\":\"CC(O)N[C@@H](CC1CCC(O)[C@@H](O)C1)C(O)NCCCBr\",\"cmpd_id\":1677,\"prot_id\":19627,\"protein_code\":\"Mpro-x0967_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0967_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 21 21 0 0 0 0 0 0 0 0999 V2000\\n 7.6060 4.9760 22.5440 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8910 2.5950 22.4210 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.2020 3.3840 23.6380 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1770 3.5960 22.9270 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.0050 -0.8400 22.6010 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6230 0.7690 16.9070 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7690 1.2240 22.8970 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 9.7730 1.0210 21.6000 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4320 0.5800 22.4950 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.1830 0.6200 21.0070 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.2950 1.5290 20.4500 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0870 1.5870 19.0820 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 5.7810 0.7250 18.2510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6730 -0.1810 18.7840 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.8660 -0.2300 20.1510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.9490 0.4560 22.3170 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.8930 -1.7230 21.8760 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2630 -1.5820 22.3740 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.3680 -1.6290 22.8340 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 14.0890 -1.9060 23.6670 Br 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.0840 3.9130 19.1060 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 2 4 1 0\\n 2 7 1 0\\n 3 4 1 0\\n 5 16 1 0\\n 5 17 1 0\\n 6 13 1 0\\n 7 9 1 6\\n 7 16 1 0\\n 8 16 1 0\\n 9 10 1 0\\n 10 11 1 0\\n 10 15 1 0\\n 11 12 1 0\\n 12 13 1 0\\n 13 14 1 0\\n 14 15 1 0\\n 17 18 1 0\\n 18 19 1 0\\n 19 20 1 0\\n 12 21 1 1\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":368.13,\"logp\":-0.11,\"tpsa\":104.98,\"ha\":21,\"hacc\":6,\"hdon\":6,\"rots\":9,\"rings\":1,\"velec\":126},{\"id\":19599,\"smiles\":\"CCC(=N)N\",\"cmpd_id\":1648,\"prot_id\":19630,\"protein_code\":\"Mpro-x0991_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0991_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 5 4 0 0 0 0 0 0 0 0999 V2000\\n 10.0700 -5.6780 25.1370 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.6260 -3.4430 23.3890 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.0170 -4.6810 24.0470 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.3850 -4.9140 26.4770 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.9040 -5.1280 25.2100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 5 2 0\\n 5 3 1 0\\n 5 4 1 0\\n 2 3 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":72.07,\"logp\":0.33,\"tpsa\":49.87,\"ha\":5,\"hacc\":1,\"hdon\":2,\"rots\":1,\"rings\":0,\"velec\":30},{\"id\":19600,\"smiles\":\"Nc1cncnc1\",\"cmpd_id\":1604,\"prot_id\":19631,\"protein_code\":\"Mpro-x0995_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0995_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 7 7 0 0 0 0 0 0 0 0999 V2000\\n 3.6530 2.1240 19.5490 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.6220 1.2870 19.1480 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0620 0.2090 19.9580 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.9900 -0.6660 19.5440 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5100 -0.4470 18.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.1770 0.5510 17.4490 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.2370 1.4080 17.8730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 1 0\\n 2 3 2 0\\n 2 7 1 0\\n 3 4 1 0\\n 7 6 2 0\\n 4 5 2 0\\n 5 6 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":95.05,\"logp\":0.06,\"tpsa\":51.8,\"ha\":7,\"hacc\":3,\"hdon\":1,\"rots\":0,\"rings\":1,\"velec\":36},{\"id\":19603,\"smiles\":\"N#Cc1ccc(N2CCCOCC2)cn1\",\"cmpd_id\":111,\"prot_id\":19634,\"protein_code\":\"Mpro-x1077_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1077_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 15 16 0 0 0 0 0 0 0 0999 V2000\\n 9.8280 1.5340 21.3750 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.6870 0.5710 21.9880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.2250 -5.7910 25.4660 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.5170 -0.5760 22.7830 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.1360 -1.7210 22.3680 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.8080 -0.4710 23.9670 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.4550 -3.9610 25.2940 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.7340 -1.5760 24.8080 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.3770 -2.7830 24.4610 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.0550 -2.7770 23.1960 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.8210 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7.6980 -1.7790 21.5700 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.2760 -2.0730 24.8290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.1150 -1.2700 25.6850 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.7430 -1.5490 26.8490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.4280 -0.3760 27.2440 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.1660 0.5650 26.2750 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.9470 -3.3310 18.3030 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 7 1 0\\n 1 11 1 0\\n 2 4 1 0\\n 3 4 1 0\\n 5 9 1 0\\n 5 10 1 0\\n 5 12 1 0\\n 6 12 1 0\\n 7 9 1 0\\n 8 13 1 0\\n 8 16 1 0\\n 10 11 1 0\\n 12 13 1 0\\n 13 14 1 0\\n 14 15 1 0\\n 15 16 1 0\\n 2 17 1 0\\nM 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0\\n 9.5160 -3.5370 23.9410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.0890 -2.0350 24.3410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.7730 -0.8250 24.2880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.9720 -0.7170 24.9590 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.5030 -1.7790 25.6790 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.8380 -2.9820 25.7530 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.6270 -3.0980 25.0750 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.5710 -4.4710 24.9750 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 6 1 0\\n 1 10 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 6 7 1 0\\n 10 9 1 0\\n 5 11 2 0\\n 5 12 1 0\\n 9 11 1 1\\n 11 18 1 0\\n 12 13 2 0\\n 12 17 1 0\\n 7 8 1 0\\n 8 9 1 0\\n 18 17 1 0\\n 13 14 1 0\\n 17 16 2 0\\n 14 15 2 0\\n 15 16 1 0\\nM 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25.7990 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.3030 -6.2390 26.2280 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.4160 -3.1050 25.7700 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4560 -5.0580 21.7710 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.0410 -4.5740 26.7940 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.7940 -1.7810 25.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7200 -4.8320 19.6520 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.1220 -1.4110 25.9620 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.0810 -2.3960 25.9860 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.7380 -3.7370 25.9060 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.6260 -5.2830 23.3380 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3340 -5.9070 22.1680 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.4190 -4.9090 22.8650 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.7400 -4.3120 24.0720 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5040 -4.5070 20.5360 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5170 -3.4210 20.2740 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.0260 -5.3660 25.7200 F 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3810 -2.0320 26.0890 F 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.9710 -5.0060 25.9480 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 12 1 0\\n 1 15 1 0\\n 1 20 1 0\\n 12 13 1 0\\n 15 14 1 0\\n 20 3 2 0\\n 20 6 2 0\\n 20 11 1 0\\n 2 4 2 0\\n 2 11 1 0\\n 2 18 1 0\\n 4 7 1 0\\n 11 10 2 0\\n 7 9 2 0\\n 5 13 1 0\\n 5 14 1 0\\n 5 16 1 0\\n 16 8 2 0\\n 16 17 1 0\\n 9 10 1 0\\n 10 19 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":304.07,\"logp\":0.82,\"tpsa\":57.69,\"ha\":20,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":110},{\"id\":19584,\"smiles\":\"CC(=O)N1CCO[C@@H](c2ccc(F)cc2)C1\",\"cmpd_id\":1639,\"prot_id\":19615,\"protein_code\":\"Mpro-x0759_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0759_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 5.7440 -4.2770 19.7180 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5250 -3.3670 19.9670 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1700 -2.6060 18.8400 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.8450 -3.0150 21.2320 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.2900 -3.7160 22.3990 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.3990 -4.3160 23.2290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.5870 -3.5120 23.2000 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.3060 -2.1350 22.9940 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 9.5840 -1.3700 23.2370 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.7110 -0.6040 24.3830 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.8600 0.1140 24.6370 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.8720 0.0490 23.7310 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.8020 -0.6910 22.5850 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.6460 -1.4090 22.3450 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7170 -1.9050 21.6080 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.0020 0.7570 23.9890 F 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 4 1 0\\n 4 5 1 0\\n 4 15 1 0\\n 5 6 1 0\\n 15 8 1 0\\n 6 7 1 0\\n 7 8 1 0\\n 8 9 1 6\\n 9 10 2 0\\n 9 14 1 0\\n 10 11 1 0\\n 14 13 2 0\\n 11 12 2 0\\n 12 13 1 0\\n 12 16 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":223.1,\"logp\":1.75,\"tpsa\":29.54,\"ha\":16,\"hacc\":2,\"hdon\":0,\"rots\":1,\"rings\":2,\"velec\":86},{\"id\":19585,\"smiles\":\"CC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1\",\"cmpd_id\":1640,\"prot_id\":19616,\"protein_code\":\"Mpro-x0769_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0769_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 19 20 0 0 0 0 0 0 0 0999 V2000\\n 5.4130 -5.2400 24.3890 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.1300 -2.4960 26.0530 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7110 -4.9950 26.8140 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.3040 -1.3960 26.0950 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4720 -4.9530 21.8030 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.8430 -6.3570 25.9360 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.9370 -1.5790 25.9890 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7540 -4.5630 19.6990 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.4030 -2.8400 25.8400 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.2320 -3.9460 25.7930 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.6070 -3.7830 25.8960 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3710 -4.1630 24.0960 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.2740 -4.6060 22.9770 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.5130 -6.0150 22.0990 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.5970 -5.5880 23.2160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5750 -4.3730 20.5860 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7510 -3.4670 20.3430 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.4650 -2.3050 26.1590 F 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.6720 -5.1950 25.8520 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 12 1 0\\n 1 15 1 0\\n 1 19 1 0\\n 12 13 1 0\\n 15 14 1 0\\n 19 3 2 0\\n 19 6 2 0\\n 19 11 1 0\\n 2 4 2 0\\n 2 11 1 0\\n 2 18 1 0\\n 4 7 1 0\\n 11 10 2 0\\n 7 9 2 0\\n 5 13 1 0\\n 5 14 1 0\\n 5 16 1 0\\n 16 8 2 0\\n 16 17 1 0\\n 9 10 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":286.08,\"logp\":0.68,\"tpsa\":57.69,\"ha\":19,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":104},{\"id\":19586,\"smiles\":\"CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1\",\"cmpd_id\":1641,\"prot_id\":19617,\"protein_code\":\"Mpro-x0770_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0770_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 17 18 0 0 0 0 0 0 0 0999 V2000\\n 6.6330 -2.6250 21.0460 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9600 -2.6080 18.6110 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6520 -4.2080 19.7540 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.8560 -1.1240 21.5140 Cl 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3580 -3.2110 19.8540 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.3320 -2.2350 23.3060 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.2920 -3.2290 22.3340 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5500 -3.4630 23.1400 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.5610 -2.5230 24.0550 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.6600 -1.5080 23.8610 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.7160 -0.3510 24.6210 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.7320 0.5690 24.4260 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7100 0.3470 23.4770 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.6450 -0.8030 22.7230 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.6390 -1.7230 22.9080 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.6100 -1.6150 22.0070 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.3270 -1.3580 21.2520 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 5 1 0\\n 1 7 1 0\\n 1 17 1 0\\n 5 2 1 0\\n 5 3 2 0\\n 7 8 1 0\\n 17 16 1 0\\n 4 14 1 0\\n 14 13 1 0\\n 14 15 2 0\\n 6 8 1 0\\n 6 9 1 0\\n 6 16 1 0\\n 9 10 1 0\\n 10 11 2 0\\n 10 15 1 0\\n 11 12 1 0\\n 12 13 2 0\\nM 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7.3870 -1.8460 25.3120 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.7690 -3.2940 18.2800 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 14 1 0\\n 1 17 1 0\\n 1 20 1 0\\n 2 4 1 0\\n 20 3 1 0\\n 4 7 1 0\\n 4 13 1 0\\n 5 15 1 0\\n 5 16 1 0\\n 5 18 1 0\\n 6 20 1 0\\n 7 9 1 0\\n 8 18 1 0\\n 9 10 1 0\\n 10 11 1 0\\n 10 12 1 0\\n 12 13 1 0\\n 12 20 1 0\\n 14 15 1 0\\n 16 17 1 0\\n 18 19 1 0\\n 19 21 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":338.17,\"logp\":2.34,\"tpsa\":67.17,\"ha\":21,\"hacc\":6,\"hdon\":4,\"rots\":4,\"rings\":2,\"velec\":126},{\"id\":19620,\"smiles\":\"COC1CCCC2SC(NC(O)CS)NC12\",\"cmpd_id\":1669,\"prot_id\":19651,\"protein_code\":\"Mpro-x1348_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1348_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 7.1240 -3.7790 21.3000 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.6910 -4.6610 27.6530 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5330 -4.7400 26.2360 O 0 0 0 0 0 0 0 0 0 0 0 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7.6470 -3.3270 22.0030 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6820 -2.1940 26.2560 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3010 -0.8940 26.8970 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9590 -0.5420 28.0720 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6650 0.6490 28.7160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7200 1.5030 28.1940 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0670 1.1700 27.0280 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3540 -0.0190 26.3760 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 7 1 0\\n 1 11 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 7 8 1 0\\n 11 10 1 0\\n 9 5 1 0\\n 5 12 1 0\\n 9 8 1 0\\n 9 10 1 0\\n 12 6 2 0\\n 12 13 1 0\\n 13 14 2 0\\n 13 18 1 0\\n 14 15 1 0\\n 18 17 2 0\\n 15 16 2 0\\n 16 17 1 0\\nM 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6.6790 -1.3470 26.8550 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.9640 -3.0910 25.2040 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5530 -3.7020 23.9460 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.5670 -4.5800 23.1720 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.2360 -5.1470 21.9430 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7250 -3.1920 21.8090 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.0720 -2.5970 23.0240 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4070 -3.8980 19.8250 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1070 -2.8280 19.0300 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 11 1 0\\n 1 12 1 0\\n 11 2 2 0\\n 11 10 1 0\\n 12 6 2 0\\n 13 12 1 0\\n 2 3 1 0\\n 2 4 1 0\\n 4 7 2 0\\n 7 9 1 0\\n 5 15 1 0\\n 5 16 1 0\\n 5 18 1 0\\n 15 14 1 0\\n 16 17 1 0\\n 18 8 2 0\\n 18 19 1 0\\n 9 10 2 0\\n 13 14 1 0\\n 13 17 1 0\\nM 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9.2370 -6.2330 26.2380 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.4450 -5.4640 27.1100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5180 -3.7170 23.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3300 -3.2370 22.2400 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5240 -6.0480 28.6320 Br 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.3710 -3.8200 26.6380 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 6 1 0\\n 1 14 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 6 7 1 0\\n 14 13 1 0\\n 5 7 1 0\\n 5 8 1 0\\n 5 13 1 0\\n 8 9 1 0\\n 9 10 2 0\\n 9 16 1 0\\n 10 11 1 0\\n 16 12 1 0\\n 11 12 2 0\\n 12 15 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":302.01,\"logp\":2.17,\"tpsa\":23.55,\"ha\":16,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":88},{\"id\":19629,\"smiles\":\"CC(=O)N1CCN(Cc2ccsc2)CC1\",\"cmpd_id\":1659,\"prot_id\":19660,\"protein_code\":\"Mpro-x1386_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1386_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 15 16 0 0 0 0 0 0 0 0999 V2000\\n 6.9480 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END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":224.1,\"logp\":1.41,\"tpsa\":23.55,\"ha\":15,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":82},{\"id\":19630,\"smiles\":\"CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1\",\"cmpd_id\":1660,\"prot_id\":19661,\"protein_code\":\"Mpro-x1392_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1392_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 19 21 0 0 0 0 0 0 0 0999 V2000\\n 6.0360 -4.2040 20.0210 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.7660 -3.2240 20.0900 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.2710 -2.6000 18.8200 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1320 -2.6720 21.2790 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4400 -3.0430 22.5140 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.4210 -3.5770 23.5210 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9600 -4.4060 24.5450 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8330 -4.9130 25.4880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.1770 -4.6030 25.4210 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.6490 -3.7820 24.4100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.7780 -3.2480 23.4500 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.3260 -2.3580 22.3390 C 0 0 2 0 0 0 0 0 0 0 0 0\\n 10.2900 -1.2970 22.8290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.5740 -1.2050 22.3080 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.4550 -0.2370 22.7590 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.0650 0.6580 23.7290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.7960 0.5850 24.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.9130 -0.3860 23.8080 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.2160 -1.7150 21.5120 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 4 1 0\\n 4 5 1 0\\n 4 19 1 0\\n 5 6 1 0\\n 19 12 1 0\\n 6 7 1 0\\n 6 11 2 0\\n 7 8 2 0\\n 11 10 1 0\\n 11 12 1 0\\n 8 9 1 0\\n 9 10 2 0\\n 12 13 1 1\\n 13 14 2 0\\n 13 18 1 0\\n 14 15 1 0\\n 18 17 2 0\\n 15 16 2 0\\n 16 17 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":251.13,\"logp\":3.18,\"tpsa\":20.31,\"ha\":19,\"hacc\":1,\"hdon\":0,\"rots\":1,\"rings\":3,\"velec\":96},{\"id\":19631,\"smiles\":\"CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1\",\"cmpd_id\":1661,\"prot_id\":19662,\"protein_code\":\"Mpro-x1402_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1402_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 18 19 0 0 0 0 0 0 0 0999 V2000\\n 6.4140 -5.1520 21.7450 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.6180 -3.5630 20.3120 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6030 -4.6900 19.7060 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.7590 -1.2830 25.6160 Cl 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4730 -4.5280 20.5530 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.5210 -5.3320 24.3900 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.9950 -6.3540 26.0310 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.2810 -3.8280 25.7700 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3610 -6.1000 22.1010 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.0250 -5.1430 26.7820 O 0 0 0 0 0 0 0 0 0 0 0 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END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":308.01,\"logp\":1.25,\"tpsa\":57.69,\"ha\":18,\"hacc\":4,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":100},{\"id\":19632,\"smiles\":\"CC(=O)N1CCN(C(O)c2cccs2)CC1\",\"cmpd_id\":1681,\"prot_id\":19663,\"protein_code\":\"Mpro-x1412_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1412_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 6.9100 -2.8960 21.0440 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1020 -2.5290 18.6070 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7130 -4.1580 19.6320 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5200 -3.2520 19.8030 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.2040 -2.7470 23.5560 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.2380 -1.3100 25.3140 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4820 -3.7120 22.1810 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.6500 -4.0140 23.0880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.7370 -1.9570 22.4460 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.6500 -1.6830 21.4210 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.3440 -2.4520 24.8730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.6350 -3.5400 25.7480 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.5320 -4.5600 25.5010 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.4020 -5.5890 26.4550 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.6250 -5.2450 27.5040 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8620 -3.7470 27.2730 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 7 1 0\\n 1 10 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 7 8 1 0\\n 10 9 1 0\\n 5 8 1 0\\n 5 9 1 0\\n 5 11 1 0\\n 11 6 1 0\\n 11 12 1 0\\n 12 13 2 0\\n 12 16 1 0\\n 13 14 1 0\\n 16 15 1 0\\n 14 15 2 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":240.09,\"logp\":0.9,\"tpsa\":43.78,\"ha\":16,\"hacc\":4,\"hdon\":1,\"rots\":2,\"rings\":2,\"velec\":88},{\"id\":19633,\"smiles\":\"CC(=O)N1CCN(Cc2cccs2)CC1\",\"cmpd_id\":1663,\"prot_id\":19664,\"protein_code\":\"Mpro-x1418_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1418_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 15 16 0 0 0 0 0 0 0 0999 V2000\\n 6.8280 -2.5170 20.8590 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1000 -2.4930 18.4110 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.8130 -4.0930 19.6280 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5090 -3.0810 19.6780 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.6610 -2.2340 23.0200 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5410 -1.2590 21.0600 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.8570 -1.5540 21.7360 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.9650 -2.5840 23.6050 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.9290 -1.4450 23.6420 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.0220 -1.2010 22.8020 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7050 -0.0180 23.1790 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.0230 0.7040 24.0940 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8790 -3.4580 22.8170 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5640 -3.1660 22.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.7920 -0.2100 24.8270 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 6 1 0\\n 1 14 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 6 7 1 0\\n 14 13 1 0\\n 5 7 1 0\\n 5 8 1 0\\n 5 13 1 0\\n 8 9 1 0\\n 9 10 2 0\\n 9 15 1 0\\n 10 11 1 0\\n 15 12 1 0\\n 11 12 2 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":224.1,\"logp\":1.41,\"tpsa\":23.55,\"ha\":15,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":82},{\"id\":19634,\"smiles\":\"COC1CCC(N2CCN(C(O)CS)CC2)CC1\",\"cmpd_id\":1664,\"prot_id\":19665,\"protein_code\":\"Mpro-x1425_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1425_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 18 19 0 0 0 0 0 0 0 0999 V2000\\n 5.5470 -3.6500 23.7470 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.2990 -2.3320 28.2990 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.7190 -2.2060 28.3050 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.4050 -2.5730 27.1780 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.7000 -4.2620 21.2810 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6000 -4.9620 19.4430 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.9020 -3.5310 26.3070 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.6180 -3.8800 25.1770 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.8530 -3.2960 24.8940 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3400 -2.3290 25.7780 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 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-3.3760 18.4280 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 1 0\\n 2 3 1 0\\n 2 4 1 0\\n 4 5 1 0\\n 4 19 1 0\\n 5 6 1 0\\n 6 7 1 0\\n 6 11 1 0\\n 7 8 1 0\\n 8 9 1 0\\n 9 10 1 0\\n 10 11 1 0\\n 11 12 1 0\\n 12 13 1 1\\n 12 19 1 0\\n 13 14 1 0\\n 13 18 1 0\\n 14 15 1 0\\n 15 16 1 0\\n 16 17 1 0\\n 17 18 1 0\\n 3 20 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":297.21,\"logp\":3.55,\"tpsa\":23.47,\"ha\":20,\"hacc\":3,\"hdon\":2,\"rots\":3,\"rings\":3,\"velec\":116},{\"id\":24703,\"smiles\":\"OC(CS)N1CCN(S(O)(O)C2CCC(Cl)S2)CC1\",\"cmpd_id\":3475,\"prot_id\":19662,\"protein_code\":\"Mpro-x1402_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1402_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 19 20 0 0 0 0 0 0 0 0999 V2000\\n 6.4140 -5.1520 21.7450 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.6180 -3.5630 20.3120 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6030 -4.6900 19.7060 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.7590 -1.2830 25.6160 Cl 0 0 0 0 0 0 0 0 0 0 0 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12.7050 -0.0180 23.1790 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.0230 0.7040 24.0940 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8790 -3.4580 22.8170 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5640 -3.1660 22.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.7920 -0.2100 24.8270 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.7540 -3.1840 18.1840 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 6 1 0\\n 1 14 1 0\\n 2 4 1 0\\n 4 3 1 1\\n 5 7 1 0\\n 5 8 1 0\\n 5 13 1 0\\n 6 7 1 0\\n 8 9 1 0\\n 9 10 1 0\\n 9 15 1 0\\n 10 11 1 0\\n 11 12 1 0\\n 12 15 1 0\\n 13 14 1 0\\n 2 16 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":262.12,\"logp\":0.75,\"tpsa\":26.71,\"ha\":16,\"hacc\":5,\"hdon\":2,\"rots\":4,\"rings\":2,\"velec\":94},{\"id\":24706,\"smiles\":\"CC(C)N(C)[C@@H](O)C1CCN(C(O)CS)CC1\",\"cmpd_id\":3461,\"prot_id\":19666,\"protein_code\":\"Mpro-x1458_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1458_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 17 17 0 0 0 0 0 0 0 0999 V2000\\n 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12 17 1 0\\n 13 14 1 0\\n 17 16 2 0\\n 14 15 2 0\\n 15 16 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":244.1,\"logp\":2.19,\"tpsa\":41.99,\"ha\":18,\"hacc\":2,\"hdon\":1,\"rots\":4,\"rings\":2,\"velec\":92},{\"id\":19566,\"smiles\":\"O=C(Nc1ccccc1)Nc1cccnc1\",\"cmpd_id\":118,\"prot_id\":19597,\"protein_code\":\"Mpro-x0434_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0434_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 9.0980 0.7170 20.8630 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.5440 -0.2000 21.3730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.1810 -0.9260 22.4450 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.4660 -0.4470 22.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.5000 0.3870 23.9490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.7040 0.9000 24.3650 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.8650 0.5840 23.6730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.8230 -0.2500 22.5690 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.6120 -0.7630 22.1470 C 0 0 0 0 0 0 0 0 0 0 0 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3 4 1 0\\n 13 12 1 0\\n 4 5 1 0\\n 5 6 1 0\\n 6 7 2 0\\n 6 11 1 0\\n 7 8 1 0\\n 11 10 2 0\\n 8 9 2 0\\n 9 10 1 0\\n 13 14 1 0\\n 13 18 1 0\\n 14 15 1 0\\n 18 17 1 0\\n 15 16 1 0\\n 16 17 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":247.17,\"logp\":2.26,\"tpsa\":54.02,\"ha\":18,\"hacc\":2,\"hdon\":2,\"rots\":4,\"rings\":2,\"velec\":98},{\"id\":19572,\"smiles\":\"O=C(CC1CCCCC1)Nc1cccnc1\",\"cmpd_id\":510,\"prot_id\":19603,\"protein_code\":\"Mpro-x0678_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0678_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 9.3680 1.1120 21.0320 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.8120 0.3220 21.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.3520 -0.1440 23.0660 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.8670 -0.0690 23.1260 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.5080 -1.0370 22.1340 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7630 -1.7020 22.6880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.5520 -0.8480 23.6720 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7110 -0.1420 24.7310 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2210 -0.3910 24.5640 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5600 -0.2470 21.3550 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9510 0.1800 20.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7070 0.7820 20.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0950 1.2170 19.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7610 1.0320 17.9010 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9560 0.4630 17.8400 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5800 0.0350 18.9160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 10 1 0\\n 4 3 1 0\\n 10 11 1 0\\n 4 5 1 0\\n 4 9 1 0\\n 5 6 1 0\\n 9 8 1 0\\n 6 7 1 0\\n 7 8 1 0\\n 11 12 2 0\\n 11 16 1 0\\n 12 13 1 0\\n 16 15 2 0\\n 13 14 2 0\\n 14 15 1 0\\nM 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13.2420 0.3470 22.8880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.0580 -1.0540 21.8550 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.3680 -1.3720 22.2140 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 1 0\\n 2 3 2 0\\n 4 2 1 6\\n 4 5 1 0\\n 4 8 1 0\\n 5 6 1 0\\n 8 7 1 0\\n 8 9 1 6\\n 6 7 1 0\\n 9 10 1 0\\n 9 13 2 0\\n 10 11 2 0\\n 13 12 1 0\\n 11 12 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":195.07,\"logp\":2.12,\"tpsa\":43.09,\"ha\":13,\"hacc\":2,\"hdon\":1,\"rots\":2,\"rings\":2,\"velec\":70},{\"id\":19595,\"smiles\":\"NS(=O)(=O)c1ccc(Br)cc1\",\"cmpd_id\":1602,\"prot_id\":19626,\"protein_code\":\"Mpro-x0946_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0946_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 11 11 0 0 0 0 0 0 0 0999 V2000\\n 9.3080 5.1830 22.9770 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.4100 1.1440 23.1630 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.1390 5.2580 25.2850 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.1670 1.2110 23.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.5080 6.2050 23.4890 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.6190 2.4830 24.0520 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2890 3.6710 23.6820 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.5380 3.5400 23.0570 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.1040 2.2930 22.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.2180 -0.6070 22.7190 Br 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.6210 5.1940 23.9610 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 11 1 1 0\\n 11 3 2 0\\n 11 5 2 0\\n 11 7 1 0\\n 2 4 2 0\\n 2 9 1 0\\n 2 10 1 0\\n 4 6 1 0\\n 9 8 2 0\\n 6 7 2 0\\n 7 8 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":234.93,\"logp\":1.1,\"tpsa\":60.16,\"ha\":11,\"hacc\":2,\"hdon\":1,\"rots\":1,\"rings\":1,\"velec\":60},{\"id\":19596,\"smiles\":\"CC(O)N[C@@H](CC1CCC(O)[C@@H](O)C1)C(O)NCCCBr\",\"cmpd_id\":1677,\"prot_id\":19627,\"protein_code\":\"Mpro-x0967_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0967_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 21 21 0 0 0 0 0 0 0 0999 V2000\\n 7.6060 4.9760 22.5440 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8910 2.5950 22.4210 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.2020 3.3840 23.6380 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1770 3.5960 22.9270 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.0050 -0.8400 22.6010 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6230 0.7690 16.9070 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7690 1.2240 22.8970 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 9.7730 1.0210 21.6000 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4320 0.5800 22.4950 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.1830 0.6200 21.0070 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.2950 1.5290 20.4500 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0870 1.5870 19.0820 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 5.7810 0.7250 18.2510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6730 -0.1810 18.7840 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.8660 -0.2300 20.1510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.9490 0.4560 22.3170 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.8930 -1.7230 21.8760 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2630 -1.5820 22.3740 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.3680 -1.6290 22.8340 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 14.0890 -1.9060 23.6670 Br 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.0840 3.9130 19.1060 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 2 4 1 0\\n 2 7 1 0\\n 3 4 1 0\\n 5 16 1 0\\n 5 17 1 0\\n 6 13 1 0\\n 7 9 1 6\\n 7 16 1 0\\n 8 16 1 0\\n 9 10 1 0\\n 10 11 1 0\\n 10 15 1 0\\n 11 12 1 0\\n 12 13 1 0\\n 13 14 1 0\\n 14 15 1 0\\n 17 18 1 0\\n 18 19 1 0\\n 19 20 1 0\\n 12 21 1 1\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":368.13,\"logp\":-0.11,\"tpsa\":104.98,\"ha\":21,\"hacc\":6,\"hdon\":6,\"rots\":9,\"rings\":1,\"velec\":126},{\"id\":19599,\"smiles\":\"CCC(=N)N\",\"cmpd_id\":1648,\"prot_id\":19630,\"protein_code\":\"Mpro-x0991_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0991_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 5 4 0 0 0 0 0 0 0 0999 V2000\\n 10.0700 -5.6780 25.1370 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.6260 -3.4430 23.3890 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.0170 -4.6810 24.0470 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.3850 -4.9140 26.4770 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.9040 -5.1280 25.2100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 5 2 0\\n 5 3 1 0\\n 5 4 1 0\\n 2 3 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":72.07,\"logp\":0.33,\"tpsa\":49.87,\"ha\":5,\"hacc\":1,\"hdon\":2,\"rots\":1,\"rings\":0,\"velec\":30},{\"id\":19600,\"smiles\":\"Nc1cncnc1\",\"cmpd_id\":1604,\"prot_id\":19631,\"protein_code\":\"Mpro-x0995_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0995_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 7 7 0 0 0 0 0 0 0 0999 V2000\\n 3.6530 2.1240 19.5490 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.6220 1.2870 19.1480 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0620 0.2090 19.9580 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.9900 -0.6660 19.5440 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5100 -0.4470 18.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.1770 0.5510 17.4490 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.2370 1.4080 17.8730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 1 0\\n 2 3 2 0\\n 2 7 1 0\\n 3 4 1 0\\n 7 6 2 0\\n 4 5 2 0\\n 5 6 1 0\\nM 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-1.7590 22.5970 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.2210 -2.8070 25.3600 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.9680 -4.2410 25.8320 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2 1 1 0\\n 2 3 1 0\\n 2 13 1 0\\n 3 4 1 0\\n 13 12 1 0\\n 4 5 1 0\\n 5 6 1 0\\n 5 12 1 0\\n 6 7 1 0\\n 7 8 1 0\\n 7 11 2 0\\n 8 9 2 0\\n 11 10 1 0\\n 9 10 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":197.09,\"logp\":1.7,\"tpsa\":23.47,\"ha\":13,\"hacc\":3,\"hdon\":1,\"rots\":2,\"rings\":2,\"velec\":72},{\"id\":19561,\"smiles\":\"Cc1nnc(CN2CCC=C(F)C2)s1\",\"cmpd_id\":531,\"prot_id\":19592,\"protein_code\":\"Mpro-x0395_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0395_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 14 15 0 0 0 0 0 0 0 0999 V2000\\n 9.2780 -5.3640 26.3070 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.0350 -3.9880 25.6680 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.4630 -2.9130 26.3150 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.3750 -1.7380 25.4200 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.8980 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-3.5850 19.7570 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5070 -3.4030 21.8930 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6450 -4.4230 22.5100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4200 -5.6060 23.0980 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.5560 -5.8040 21.8470 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 1 0\\n 2 3 1 0\\n 2 10 1 0\\n 3 4 1 0\\n 10 11 2 0\\n 10 12 1 0\\n 4 5 1 0\\n 4 9 2 0\\n 5 6 2 0\\n 9 8 1 0\\n 6 7 1 0\\n 6 8 1 0\\n 13 12 1 0\\n 13 14 1 0\\n 13 15 1 0\\n 14 15 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":209.12,\"logp\":1.29,\"tpsa\":58.37,\"ha\":15,\"hacc\":3,\"hdon\":1,\"rots\":3,\"rings\":2,\"velec\":82},{\"id\":19565,\"smiles\":\"O=C(NCCc1ccncc1)c1ccccc1F\",\"cmpd_id\":115,\"prot_id\":19596,\"protein_code\":\"Mpro-x0426_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0426_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 18 19 0 0 0 0 0 0 0 0999 V2000\\n 1.3870 3.8480 25.2000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.3850 4.5570 25.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -0.9210 4.0880 25.8840 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -1.2350 2.8940 25.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -0.2420 2.1840 24.5920 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.0720 2.6500 24.5640 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.1310 1.8350 23.8240 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.0030 0.6550 23.7710 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.2700 2.4890 23.1870 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.2810 1.7320 22.4490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.7890 1.6550 21.0030 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.7920 1.1780 19.9490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.8050 0.2570 20.2200 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6540 -0.1130 19.1760 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5180 0.3850 17.9540 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.5640 1.2490 17.6960 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.6800 1.6740 18.6730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.6690 4.3370 25.1920 F 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 1 6 1 0\\n 1 18 1 0\\n 2 3 1 0\\n 6 5 2 0\\n 6 7 1 0\\n 3 4 2 0\\n 4 5 1 0\\n 7 8 2 0\\n 7 9 1 0\\n 9 10 1 0\\n 10 11 1 0\\n 11 12 1 0\\n 12 13 2 0\\n 12 17 1 0\\n 13 14 1 0\\n 17 16 2 0\\n 14 15 2 0\\n 15 16 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":244.1,\"logp\":2.19,\"tpsa\":41.99,\"ha\":18,\"hacc\":2,\"hdon\":1,\"rots\":4,\"rings\":2,\"velec\":92},{\"id\":19566,\"smiles\":\"O=C(Nc1ccccc1)Nc1cccnc1\",\"cmpd_id\":118,\"prot_id\":19597,\"protein_code\":\"Mpro-x0434_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0434_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 9.0980 0.7170 20.8630 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.5440 -0.2000 21.3730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.1810 -0.9260 22.4450 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.4660 -0.4470 22.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.5000 0.3870 23.9490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.7040 0.9000 24.3650 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.8650 0.5840 23.6730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.8230 -0.2500 22.5690 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.6120 -0.7630 22.1470 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.2370 -0.6260 20.9410 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5590 0.0580 19.8740 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3530 0.6830 20.1520 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.7260 1.3390 19.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3210 1.3050 17.8490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4720 0.7100 17.6440 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1030 0.0840 18.6020 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 10 1 0\\n 3 4 1 0\\n 10 11 1 0\\n 4 5 2 0\\n 4 9 1 0\\n 5 6 1 0\\n 9 8 2 0\\n 6 7 2 0\\n 7 8 1 0\\n 11 12 2 0\\n 11 16 1 0\\n 12 13 1 0\\n 16 15 2 0\\n 13 14 2 0\\n 14 15 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":213.09,\"logp\":2.73,\"tpsa\":54.02,\"ha\":16,\"hacc\":2,\"hdon\":2,\"rots\":2,\"rings\":2,\"velec\":80},{\"id\":19570,\"smiles\":\"O=C(NCCc1ccncc1)NC1CCCCC1\",\"cmpd_id\":265,\"prot_id\":19601,\"protein_code\":\"Mpro-x0540_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0540_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 18 19 0 0 0 0 0 0 0 0999 V2000\\n 2.8110 1.4890 24.2040 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.8500 2.3280 23.3540 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.9960 2.4620 22.4700 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.1310 1.5700 22.5580 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.8090 0.3310 21.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.2400 0.4410 20.2650 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3130 -0.3290 19.8130 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.7000 -0.2210 18.4840 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.0640 0.5830 17.6620 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0270 1.3200 18.0640 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.5710 1.2890 19.3780 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.7700 3.2700 23.1340 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.5690 3.3120 23.9420 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.4560 4.7540 24.4430 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -0.8680 5.0070 25.1450 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -2.0330 4.6860 24.2190 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -1.9740 3.2520 23.7090 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -0.6190 2.8970 23.0880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 12 1 0\\n 3 4 1 0\\n 13 12 1 0\\n 4 5 1 0\\n 5 6 1 0\\n 6 7 2 0\\n 6 11 1 0\\n 7 8 1 0\\n 11 10 2 0\\n 8 9 2 0\\n 9 10 1 0\\n 13 14 1 0\\n 13 18 1 0\\n 14 15 1 0\\n 18 17 1 0\\n 15 16 1 0\\n 16 17 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":247.17,\"logp\":2.26,\"tpsa\":54.02,\"ha\":18,\"hacc\":2,\"hdon\":2,\"rots\":4,\"rings\":2,\"velec\":98},{\"id\":19572,\"smiles\":\"O=C(CC1CCCCC1)Nc1cccnc1\",\"cmpd_id\":510,\"prot_id\":19603,\"protein_code\":\"Mpro-x0678_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0678_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 9.3680 1.1120 21.0320 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.8120 0.3220 21.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.3520 -0.1440 23.0660 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.8670 -0.0690 23.1260 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.5080 -1.0370 22.1340 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7630 -1.7020 22.6880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.5520 -0.8480 23.6720 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7110 -0.1420 24.7310 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2210 -0.3910 24.5640 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5600 -0.2470 21.3550 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9510 0.1800 20.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7070 0.7820 20.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0950 1.2170 19.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7610 1.0320 17.9010 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9560 0.4630 17.8400 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5800 0.0350 18.9160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 10 1 0\\n 4 3 1 0\\n 10 11 1 0\\n 4 5 1 0\\n 4 9 1 0\\n 5 6 1 0\\n 9 8 1 0\\n 6 7 1 0\\n 7 8 1 0\\n 11 12 2 0\\n 11 16 1 0\\n 12 13 1 0\\n 16 15 2 0\\n 13 14 2 0\\n 14 15 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":218.14,\"logp\":2.99,\"tpsa\":41.99,\"ha\":16,\"hacc\":2,\"hdon\":1,\"rots\":3,\"rings\":2,\"velec\":86},{\"id\":19593,\"smiles\":\"NC(=O)[C@H]1CCC[C@H]1c1ccsc1\",\"cmpd_id\":1600,\"prot_id\":19624,\"protein_code\":\"Mpro-x0874_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0874_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 13 14 0 0 0 0 0 0 0 0999 V2000\\n 10.1460 3.1660 22.2570 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.3600 1.9240 22.2570 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.0330 1.4150 21.2050 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.9730 1.2720 23.6270 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 7.6480 1.1740 23.7750 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.2650 -0.3390 23.3690 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.6370 -1.0300 23.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.5540 -0.2880 23.7200 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 10.9830 -0.3720 23.1290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.9840 0.5570 23.5040 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.2420 0.3470 22.8880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.0580 -1.0540 21.8550 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.3680 -1.3720 22.2140 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 1 0\\n 2 3 2 0\\n 4 2 1 6\\n 4 5 1 0\\n 4 8 1 0\\n 5 6 1 0\\n 8 7 1 0\\n 8 9 1 6\\n 6 7 1 0\\n 9 10 1 0\\n 9 13 2 0\\n 10 11 2 0\\n 13 12 1 0\\n 11 12 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":195.07,\"logp\":2.12,\"tpsa\":43.09,\"ha\":13,\"hacc\":2,\"hdon\":1,\"rots\":2,\"rings\":2,\"velec\":70},{\"id\":19595,\"smiles\":\"NS(=O)(=O)c1ccc(Br)cc1\",\"cmpd_id\":1602,\"prot_id\":19626,\"protein_code\":\"Mpro-x0946_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0946_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 11 11 0 0 0 0 0 0 0 0999 V2000\\n 9.3080 5.1830 22.9770 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.4100 1.1440 23.1630 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.1390 5.2580 25.2850 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.1670 1.2110 23.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.5080 6.2050 23.4890 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.6190 2.4830 24.0520 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2890 3.6710 23.6820 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.5380 3.5400 23.0570 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.1040 2.2930 22.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.2180 -0.6070 22.7190 Br 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.6210 5.1940 23.9610 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 11 1 1 0\\n 11 3 2 0\\n 11 5 2 0\\n 11 7 1 0\\n 2 4 2 0\\n 2 9 1 0\\n 2 10 1 0\\n 4 6 1 0\\n 9 8 2 0\\n 6 7 2 0\\n 7 8 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":234.93,\"logp\":1.1,\"tpsa\":60.16,\"ha\":11,\"hacc\":2,\"hdon\":1,\"rots\":1,\"rings\":1,\"velec\":60},{\"id\":19596,\"smiles\":\"CC(O)N[C@@H](CC1CCC(O)[C@@H](O)C1)C(O)NCCCBr\",\"cmpd_id\":1677,\"prot_id\":19627,\"protein_code\":\"Mpro-x0967_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0967_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 21 21 0 0 0 0 0 0 0 0999 V2000\\n 7.6060 4.9760 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7.4030 -3.2880 23.0080 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.1900 -2.9690 22.1680 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.4270 -1.2720 21.0040 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.6420 -1.5790 21.8470 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3230 -3.1290 19.7110 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9420 -2.6190 18.4390 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.3230 -0.1070 24.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 10 1 0\\n 1 11 1 0\\n 1 14 1 0\\n 10 9 1 0\\n 11 12 1 0\\n 14 13 1 0\\n 2 4 1 0\\n 4 6 2 0\\n 4 17 1 0\\n 3 15 2 0\\n 15 5 1 0\\n 15 16 1 0\\n 6 7 1 0\\n 17 9 2 0\\n 5 12 1 0\\n 5 13 1 0\\n 7 8 2 0\\n 8 9 1 0\\nM 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0\\n 8.8450 -4.7740 25.3330 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.4720 -4.6330 25.1450 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.3710 -3.0240 23.2040 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8290 -3.3520 21.7990 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4370 -5.3580 21.8110 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.9280 -4.9950 23.1850 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.2820 -3.8720 19.8820 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.8950 -2.7700 19.0730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 1 0\\n 1 3 1 0\\n 1 6 2 0\\n 2 4 2 0\\n 2 12 1 0\\n 4 7 1 0\\n 12 11 2 0\\n 12 5 1 0\\n 7 10 2 0\\n 5 13 1 0\\n 5 16 1 0\\n 13 14 1 0\\n 16 15 1 0\\n 10 11 1 0\\n 8 14 1 0\\n 8 15 1 0\\n 8 17 1 0\\n 17 9 2 0\\n 17 18 1 0\\nM CHG 2 1 1 3 -1\\nM 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7.6980 -1.7790 21.5700 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.2760 -2.0730 24.8290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.1150 -1.2700 25.6850 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.7430 -1.5490 26.8490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.4280 -0.3760 27.2440 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.1660 0.5650 26.2750 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.9470 -3.3310 18.3030 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 7 1 0\\n 1 11 1 0\\n 2 4 1 0\\n 3 4 1 0\\n 5 9 1 0\\n 5 10 1 0\\n 5 12 1 0\\n 6 12 1 0\\n 7 9 1 0\\n 8 13 1 0\\n 8 16 1 0\\n 10 11 1 0\\n 12 13 1 0\\n 13 14 1 0\\n 14 15 1 0\\n 15 16 1 0\\n 2 17 1 0\\nM 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0\\n 9.5160 -3.5370 23.9410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.0890 -2.0350 24.3410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.7730 -0.8250 24.2880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.9720 -0.7170 24.9590 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.5030 -1.7790 25.6790 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.8380 -2.9820 25.7530 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.6270 -3.0980 25.0750 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.5710 -4.4710 24.9750 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 6 1 0\\n 1 10 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 6 7 1 0\\n 10 9 1 0\\n 5 11 2 0\\n 5 12 1 0\\n 9 11 1 1\\n 11 18 1 0\\n 12 13 2 0\\n 12 17 1 0\\n 7 8 1 0\\n 8 9 1 0\\n 18 17 1 0\\n 13 14 1 0\\n 17 16 2 0\\n 14 15 2 0\\n 15 16 1 0\\nM 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25.7990 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.3030 -6.2390 26.2280 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.4160 -3.1050 25.7700 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4560 -5.0580 21.7710 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.0410 -4.5740 26.7940 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.7940 -1.7810 25.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7200 -4.8320 19.6520 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.1220 -1.4110 25.9620 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.0810 -2.3960 25.9860 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.7380 -3.7370 25.9060 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.6260 -5.2830 23.3380 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3340 -5.9070 22.1680 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.4190 -4.9090 22.8650 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.7400 -4.3120 24.0720 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5040 -4.5070 20.5360 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5170 -3.4210 20.2740 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.0260 -5.3660 25.7200 F 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3810 -2.0320 26.0890 F 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.9710 -5.0060 25.9480 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 12 1 0\\n 1 15 1 0\\n 1 20 1 0\\n 12 13 1 0\\n 15 14 1 0\\n 20 3 2 0\\n 20 6 2 0\\n 20 11 1 0\\n 2 4 2 0\\n 2 11 1 0\\n 2 18 1 0\\n 4 7 1 0\\n 11 10 2 0\\n 7 9 2 0\\n 5 13 1 0\\n 5 14 1 0\\n 5 16 1 0\\n 16 8 2 0\\n 16 17 1 0\\n 9 10 1 0\\n 10 19 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":304.07,\"logp\":0.82,\"tpsa\":57.69,\"ha\":20,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":110},{\"id\":19584,\"smiles\":\"CC(=O)N1CCO[C@@H](c2ccc(F)cc2)C1\",\"cmpd_id\":1639,\"prot_id\":19615,\"protein_code\":\"Mpro-x0759_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0759_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 5.7440 -4.2770 19.7180 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5250 -3.3670 19.9670 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1700 -2.6060 18.8400 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.8450 -3.0150 21.2320 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.2900 -3.7160 22.3990 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.3990 -4.3160 23.2290 C 0 0 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END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":251.06,\"logp\":1.35,\"tpsa\":54.45,\"ha\":17,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":90},{\"id\":19618,\"smiles\":\"CC(=O)N1CCN(Cc2ccc(Cl)s2)CC1\",\"cmpd_id\":1650,\"prot_id\":19649,\"protein_code\":\"Mpro-x1334_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1334_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 6.7810 -2.6860 20.9580 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.0570 -2.5030 18.5100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7140 -4.1330 19.6030 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.6550 -5.9720 28.4680 Cl 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4520 -3.1600 19.7370 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.3740 -2.5770 23.3390 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3420 -3.3290 22.1930 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5500 -3.7410 22.9990 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.5370 -2.9770 24.1520 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.2380 -4.0630 25.1400 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 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V2000\\n 7.3560 -2.4110 23.7740 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.9400 -5.0910 29.1570 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.5060 -0.9650 25.4250 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9560 -4.7170 28.1060 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1010 -3.3130 21.1290 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.0720 -1.3640 25.6030 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.1050 -5.4670 27.9270 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6930 -4.2680 19.6380 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.0400 -5.1280 26.9640 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.8560 -4.0200 26.1420 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.9100 -3.7120 25.1130 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.6950 -3.2580 26.3300 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.7580 -3.6110 27.2920 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7750 -1.5240 22.6780 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.1670 -2.3720 21.4950 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6410 -4.1280 22.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.2070 -3.2410 23.3880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5820 -3.4630 19.8890 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1600 -2.6220 18.7830 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.3870 -1.8460 25.3120 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.7690 -3.2940 18.2800 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 14 1 0\\n 1 17 1 0\\n 1 20 1 0\\n 2 4 1 0\\n 20 3 1 0\\n 4 7 1 0\\n 4 13 1 0\\n 5 15 1 0\\n 5 16 1 0\\n 5 18 1 0\\n 6 20 1 0\\n 7 9 1 0\\n 8 18 1 0\\n 9 10 1 0\\n 10 11 1 0\\n 10 12 1 0\\n 12 13 1 0\\n 12 20 1 0\\n 14 15 1 0\\n 16 17 1 0\\n 18 19 1 0\\n 19 21 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":338.17,\"logp\":2.34,\"tpsa\":67.17,\"ha\":21,\"hacc\":6,\"hdon\":4,\"rots\":4,\"rings\":2,\"velec\":126},{\"id\":19620,\"smiles\":\"COC1CCCC2SC(NC(O)CS)NC12\",\"cmpd_id\":1669,\"prot_id\":19651,\"protein_code\":\"Mpro-x1348_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1348_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 7.1240 -3.7790 21.3000 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.6910 -4.6610 27.6530 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5330 -4.7400 26.2360 O 0 0 0 0 0 0 0 0 0 0 0 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7.6470 -3.3270 22.0030 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6820 -2.1940 26.2560 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3010 -0.8940 26.8970 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9590 -0.5420 28.0720 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6650 0.6490 28.7160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7200 1.5030 28.1940 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0670 1.1700 27.0280 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3540 -0.0190 26.3760 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 7 1 0\\n 1 11 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 7 8 1 0\\n 11 10 1 0\\n 9 5 1 0\\n 5 12 1 0\\n 9 8 1 0\\n 9 10 1 0\\n 12 6 2 0\\n 12 13 1 0\\n 13 14 2 0\\n 13 18 1 0\\n 14 15 1 0\\n 18 17 2 0\\n 15 16 2 0\\n 16 17 1 0\\nM 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END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":265.08,\"logp\":1.66,\"tpsa\":54.45,\"ha\":18,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":96},{\"id\":19624,\"smiles\":\"CC(=O)N(c1ccc(F)cc1)[C@@H]1C=CS(=O)(=O)C1\",\"cmpd_id\":1655,\"prot_id\":19655,\"protein_code\":\"Mpro-x1375_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1375_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 18 19 0 0 0 0 0 0 0 0999 V2000\\n 5.8540 -4.7140 20.1300 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6340 -4.3200 20.9880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.9340 -3.6510 20.5950 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3730 -4.4760 22.3330 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.4450 -4.5020 23.2870 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.9100 -3.3190 23.8570 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.9360 -3.3560 24.7880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.4700 -4.5690 25.1250 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.0380 -5.7480 24.5880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.0090 -5.7160 23.6620 C 0 0 0 0 0 0 0 0 0 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END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":269.05,\"logp\":1.49,\"tpsa\":54.45,\"ha\":18,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":96},{\"id\":19625,\"smiles\":\"CC(=O)N1CCC(C(=O)N2CCCCC2)CC1\",\"cmpd_id\":1656,\"prot_id\":19656,\"protein_code\":\"Mpro-x1380_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1380_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 17 18 0 0 0 0 0 0 0 0999 V2000\\n 6.8400 -4.2570 21.4200 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9230 -3.0210 19.2920 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.5540 -4.9060 19.6780 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3840 -4.1370 20.1500 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3730 -3.4390 26.7260 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.7480 -2.7350 25.3300 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7590 -3.3480 22.1200 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.0740 -2.7450 23.3300 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5410 -3.8480 24.2530 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6320 -4.7770 23.4650 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3720 -5.3490 22.2810 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.8320 -3.2960 25.4700 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7680 -3.7900 27.0160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8490 -5.0060 27.9110 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1280 -4.7330 29.2160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6870 -4.3460 28.9290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.5910 -3.1910 27.9460 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 7 1 0\\n 1 11 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 7 8 1 0\\n 11 10 1 0\\n 5 12 1 0\\n 5 13 1 0\\n 5 17 1 0\\n 9 12 1 0\\n 12 6 2 0\\n 13 14 1 0\\n 17 16 1 0\\n 8 9 1 0\\n 9 10 1 0\\n 14 15 1 0\\n 15 16 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":238.17,\"logp\":1.26,\"tpsa\":40.62,\"ha\":17,\"hacc\":2,\"hdon\":0,\"rots\":1,\"rings\":2,\"velec\":96},{\"id\":19626,\"smiles\":\"CC(=O)N[C@H](C)c1cccc(Cl)c1\",\"cmpd_id\":1635,\"prot_id\":19657,\"protein_code\":\"Mpro-x1382_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1382_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 13 13 0 0 0 0 0 0 0 0999 V2000\\n 13.8010 -1.8510 21.3570 Cl 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7170 -1.2340 23.5700 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.8850 -2.0090 22.9650 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 8.5350 -2.4800 21.6120 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.1830 -1.7020 20.5790 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.1140 -0.4700 20.6430 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8460 -2.3760 19.2470 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.2140 -1.2700 22.9860 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.4290 -0.1230 23.7410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.6680 0.4950 23.7420 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7160 -0.0250 23.0200 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.5030 -1.1670 22.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2770 -1.7870 22.2700 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 12 1 0\\n 12 11 1 0\\n 12 13 2 0\\n 3 2 1 6\\n 3 4 1 0\\n 3 8 1 0\\n 4 5 1 0\\n 8 9 2 0\\n 8 13 1 0\\n 5 6 2 0\\n 5 7 1 0\\n 9 10 1 0\\n 10 11 2 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":197.06,\"logp\":2.54,\"tpsa\":29.1,\"ha\":13,\"hacc\":1,\"hdon\":1,\"rots\":2,\"rings\":1,\"velec\":70},{\"id\":19627,\"smiles\":\"CC(=O)Nc1cccc(N2CCCC2=O)c1\",\"cmpd_id\":1657,\"prot_id\":19658,\"protein_code\":\"Mpro-x1384_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1384_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 6.6430 -3.6380 21.8380 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.2370 -3.2670 20.1310 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.0160 -4.0360 19.6800 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.8420 -3.6930 20.5100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.5830 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9.2370 -6.2330 26.2380 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.4450 -5.4640 27.1100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5180 -3.7170 23.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3300 -3.2370 22.2400 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5240 -6.0480 28.6320 Br 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.3710 -3.8200 26.6380 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 6 1 0\\n 1 14 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 6 7 1 0\\n 14 13 1 0\\n 5 7 1 0\\n 5 8 1 0\\n 5 13 1 0\\n 8 9 1 0\\n 9 10 2 0\\n 9 16 1 0\\n 10 11 1 0\\n 16 12 1 0\\n 11 12 2 0\\n 12 15 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":302.01,\"logp\":2.17,\"tpsa\":23.55,\"ha\":16,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":88},{\"id\":19629,\"smiles\":\"CC(=O)N1CCN(Cc2ccsc2)CC1\",\"cmpd_id\":1659,\"prot_id\":19660,\"protein_code\":\"Mpro-x1386_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1386_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 15 16 0 0 0 0 0 0 0 0999 V2000\\n 6.9480 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0\\n 8.7780 -3.2480 23.4500 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.3260 -2.3580 22.3390 C 0 0 2 0 0 0 0 0 0 0 0 0\\n 10.2900 -1.2970 22.8290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.5740 -1.2050 22.3080 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.4550 -0.2370 22.7590 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.0650 0.6580 23.7290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.7960 0.5850 24.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.9130 -0.3860 23.8080 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.2160 -1.7150 21.5120 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 4 1 0\\n 4 5 1 0\\n 4 19 1 0\\n 5 6 1 0\\n 19 12 1 0\\n 6 7 1 0\\n 6 11 2 0\\n 7 8 2 0\\n 11 10 1 0\\n 11 12 1 0\\n 8 9 1 0\\n 9 10 2 0\\n 12 13 1 1\\n 13 14 2 0\\n 13 18 1 0\\n 14 15 1 0\\n 18 17 2 0\\n 15 16 2 0\\n 16 17 1 0\\nM 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4.6270 -1.9750 26.9090 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.2720 -4.9520 23.1120 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3120 -5.3940 22.1070 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.4140 -3.2930 22.1010 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4660 -2.6850 23.1100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3480 -4.1560 19.9800 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9020 -3.0090 19.1710 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.5300 -3.3680 18.4470 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 9 1 0\\n 1 12 1 0\\n 1 15 1 0\\n 2 3 1 0\\n 3 4 1 0\\n 4 7 1 0\\n 4 11 1 0\\n 5 13 1 0\\n 5 14 1 0\\n 5 16 1 0\\n 6 16 1 0\\n 7 8 1 0\\n 8 9 1 0\\n 9 10 1 0\\n 10 11 1 0\\n 12 13 1 0\\n 14 15 1 0\\n 16 17 1 0\\n 17 18 1 0\\nM 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5.8320 -5.0030 23.4840 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4970 -5.5030 22.2260 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8220 -3.4540 22.0400 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.2160 -2.9230 23.3180 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4010 -4.2150 20.1260 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9500 -3.0830 19.3000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 8 1 0\\n 1 9 1 0\\n 4 2 1 0\\n 4 7 1 0\\n 9 3 2 0\\n 10 9 1 0\\n 5 12 1 0\\n 5 13 1 0\\n 5 15 1 0\\n 12 11 1 0\\n 13 14 1 0\\n 15 6 2 0\\n 15 16 1 0\\n 10 11 1 0\\n 10 14 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":226.17,\"logp\":1.11,\"tpsa\":40.62,\"ha\":16,\"hacc\":2,\"hdon\":0,\"rots\":2,\"rings\":1,\"velec\":92},{\"id\":19636,\"smiles\":\"CC(=O)Nc1cccnc1Cl\",\"cmpd_id\":1666,\"prot_id\":19667,\"protein_code\":\"Mpro-x1478_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1478_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 11 11 0 0 0 0 0 0 0 0999 V2000\\n 7.3520 -3.1040 21.3910 N 0 0 0 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END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":339.17,\"logp\":1.04,\"tpsa\":93.19,\"ha\":21,\"hacc\":7,\"hdon\":5,\"rots\":5,\"rings\":2,\"velec\":126},{\"id\":19589,\"smiles\":\"CC(=O)Nc1cccc(C(=O)N2CCSCC2)c1\",\"cmpd_id\":1671,\"prot_id\":19620,\"protein_code\":\"Mpro-x0786_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0786_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 18 19 0 0 0 0 0 0 0 0999 V2000\\n 6.7850 -4.2730 21.9570 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7140 -4.7300 19.8820 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3970 -4.2130 20.1550 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4920 -4.3740 20.6620 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.9940 -6.6270 23.9450 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.6950 -7.8170 24.8280 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.9040 -4.4120 23.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.8880 -3.3960 23.9900 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0220 -3.4820 25.0570 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.1740 -4.5700 25.1850 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 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9.8860 -2.1940 23.7310 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.6960 -1.3980 21.7620 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5180 -0.5720 21.3230 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.2540 -1.3900 21.3630 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9910 -3.6490 22.2110 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5520 -2.8970 23.4160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3860 -3.3180 19.8640 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.0790 -2.6460 18.6880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 11 1 0\\n 1 12 1 0\\n 1 16 1 0\\n 11 10 1 0\\n 12 13 1 0\\n 16 15 1 0\\n 2 4 1 0\\n 4 6 2 0\\n 4 10 1 0\\n 3 17 2 0\\n 17 5 1 0\\n 17 18 1 0\\n 6 7 1 0\\n 10 9 2 0\\n 5 14 1 0\\n 5 15 1 0\\n 14 13 1 0\\n 7 8 2 0\\n 8 9 1 0\\nM 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0 0 0\\n 4.3670 -5.4590 22.9330 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6010 -5.2640 21.9170 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.7160 -4.8200 20.5010 C 0 0 2 0 0 0 0 0 0 0 0 0\\n 5.9030 -5.2950 19.6160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.6250 -4.0980 19.3490 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 4 1 1 6\\n 7 2 1 1\\n 2 9 1 0\\n 3 4 1 0\\n 4 7 1 0\\n 5 11 1 0\\n 5 12 1 0\\n 6 9 1 0\\n 7 11 1 0\\n 8 11 1 0\\n 9 10 1 0\\n 12 13 1 0\\n 13 14 1 6\\n 13 15 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":238.14,\"logp\":-1.11,\"tpsa\":84.75,\"ha\":15,\"hacc\":6,\"hdon\":6,\"rots\":7,\"rings\":0,\"velec\":92},{\"id\":19598,\"smiles\":\"CC(O)N[C@@H](CC(N)O)C(O)NC[C@H](C)S\",\"cmpd_id\":1679,\"prot_id\":19629,\"protein_code\":\"Mpro-x0981_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0981_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 15 0 0 0 0 0 0 0 0999 V2000\\n 1.2450 -8.6390 21.1250 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.6750 -7.2390 22.4800 N 0 0 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7.3870 -1.8460 25.3120 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.7690 -3.2940 18.2800 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 14 1 0\\n 1 17 1 0\\n 1 20 1 0\\n 2 4 1 0\\n 20 3 1 0\\n 4 7 1 0\\n 4 13 1 0\\n 5 15 1 0\\n 5 16 1 0\\n 5 18 1 0\\n 6 20 1 0\\n 7 9 1 0\\n 8 18 1 0\\n 9 10 1 0\\n 10 11 1 0\\n 10 12 1 0\\n 12 13 1 0\\n 12 20 1 0\\n 14 15 1 0\\n 16 17 1 0\\n 18 19 1 0\\n 19 21 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":338.17,\"logp\":2.34,\"tpsa\":67.17,\"ha\":21,\"hacc\":6,\"hdon\":4,\"rots\":4,\"rings\":2,\"velec\":126},{\"id\":19620,\"smiles\":\"COC1CCCC2SC(NC(O)CS)NC12\",\"cmpd_id\":1669,\"prot_id\":19651,\"protein_code\":\"Mpro-x1348_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1348_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 7.1240 -3.7790 21.3000 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.6910 -4.6610 27.6530 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5330 -4.7400 26.2360 O 0 0 0 0 0 0 0 0 0 0 0 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7.6470 -3.3270 22.0030 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6820 -2.1940 26.2560 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3010 -0.8940 26.8970 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9590 -0.5420 28.0720 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6650 0.6490 28.7160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7200 1.5030 28.1940 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0670 1.1700 27.0280 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3540 -0.0190 26.3760 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 7 1 0\\n 1 11 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 7 8 1 0\\n 11 10 1 0\\n 9 5 1 0\\n 5 12 1 0\\n 9 8 1 0\\n 9 10 1 0\\n 12 6 2 0\\n 12 13 1 0\\n 13 14 2 0\\n 13 18 1 0\\n 14 15 1 0\\n 18 17 2 0\\n 15 16 2 0\\n 16 17 1 0\\nM 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6.6790 -1.3470 26.8550 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.9640 -3.0910 25.2040 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5530 -3.7020 23.9460 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.5670 -4.5800 23.1720 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.2360 -5.1470 21.9430 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7250 -3.1920 21.8090 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.0720 -2.5970 23.0240 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4070 -3.8980 19.8250 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1070 -2.8280 19.0300 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 11 1 0\\n 1 12 1 0\\n 11 2 2 0\\n 11 10 1 0\\n 12 6 2 0\\n 13 12 1 0\\n 2 3 1 0\\n 2 4 1 0\\n 4 7 2 0\\n 7 9 1 0\\n 5 15 1 0\\n 5 16 1 0\\n 5 18 1 0\\n 15 14 1 0\\n 16 17 1 0\\n 18 8 2 0\\n 18 19 1 0\\n 9 10 2 0\\n 13 14 1 0\\n 13 17 1 0\\nM 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6.3720 -5.3490 22.2810 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.8320 -3.2960 25.4700 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7680 -3.7900 27.0160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8490 -5.0060 27.9110 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1280 -4.7330 29.2160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6870 -4.3460 28.9290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.5910 -3.1910 27.9460 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 7 1 0\\n 1 11 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 7 8 1 0\\n 11 10 1 0\\n 5 12 1 0\\n 5 13 1 0\\n 5 17 1 0\\n 9 12 1 0\\n 12 6 2 0\\n 13 14 1 0\\n 17 16 1 0\\n 8 9 1 0\\n 9 10 1 0\\n 14 15 1 0\\n 15 16 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":238.17,\"logp\":1.26,\"tpsa\":40.62,\"ha\":17,\"hacc\":2,\"hdon\":0,\"rots\":1,\"rings\":2,\"velec\":96},{\"id\":19626,\"smiles\":\"CC(=O)N[C@H](C)c1cccc(Cl)c1\",\"cmpd_id\":1635,\"prot_id\":19657,\"protein_code\":\"Mpro-x1382_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1382_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 13 13 0 0 0 0 0 0 0 0999 V2000\\n 13.8010 -1.8510 21.3570 Cl 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7170 -1.2340 23.5700 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.8850 -2.0090 22.9650 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 8.5350 -2.4800 21.6120 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.1830 -1.7020 20.5790 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.1140 -0.4700 20.6430 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8460 -2.3760 19.2470 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.2140 -1.2700 22.9860 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.4290 -0.1230 23.7410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.6680 0.4950 23.7420 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7160 -0.0250 23.0200 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.5030 -1.1670 22.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2770 -1.7870 22.2700 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 12 1 0\\n 12 11 1 0\\n 12 13 2 0\\n 3 2 1 6\\n 3 4 1 0\\n 3 8 1 0\\n 4 5 1 0\\n 8 9 2 0\\n 8 13 1 0\\n 5 6 2 0\\n 5 7 1 0\\n 9 10 1 0\\n 10 11 2 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":197.06,\"logp\":2.54,\"tpsa\":29.1,\"ha\":13,\"hacc\":1,\"hdon\":1,\"rots\":2,\"rings\":1,\"velec\":70},{\"id\":19627,\"smiles\":\"CC(=O)Nc1cccc(N2CCCC2=O)c1\",\"cmpd_id\":1657,\"prot_id\":19658,\"protein_code\":\"Mpro-x1384_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1384_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 6.6430 -3.6380 21.8380 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.2370 -3.2670 20.1310 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.0160 -4.0360 19.6800 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.8420 -3.6930 20.5100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.5830 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9.2370 -6.2330 26.2380 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.4450 -5.4640 27.1100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5180 -3.7170 23.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3300 -3.2370 22.2400 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5240 -6.0480 28.6320 Br 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.3710 -3.8200 26.6380 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 6 1 0\\n 1 14 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 6 7 1 0\\n 14 13 1 0\\n 5 7 1 0\\n 5 8 1 0\\n 5 13 1 0\\n 8 9 1 0\\n 9 10 2 0\\n 9 16 1 0\\n 10 11 1 0\\n 16 12 1 0\\n 11 12 2 0\\n 12 15 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":302.01,\"logp\":2.17,\"tpsa\":23.55,\"ha\":16,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":88},{\"id\":19629,\"smiles\":\"CC(=O)N1CCN(Cc2ccsc2)CC1\",\"cmpd_id\":1659,\"prot_id\":19660,\"protein_code\":\"Mpro-x1386_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1386_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 15 16 0 0 0 0 0 0 0 0999 V2000\\n 6.9480 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END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":224.1,\"logp\":1.41,\"tpsa\":23.55,\"ha\":15,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":82},{\"id\":19630,\"smiles\":\"CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1\",\"cmpd_id\":1660,\"prot_id\":19661,\"protein_code\":\"Mpro-x1392_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1392_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 19 21 0 0 0 0 0 0 0 0999 V2000\\n 6.0360 -4.2040 20.0210 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.7660 -3.2240 20.0900 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.2710 -2.6000 18.8200 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1320 -2.6720 21.2790 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4400 -3.0430 22.5140 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.4210 -3.5770 23.5210 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9600 -4.4060 24.5450 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8330 -4.9130 25.4880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.1770 -4.6030 25.4210 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.6490 -3.7820 24.4100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.7780 -3.2480 23.4500 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.3260 -2.3580 22.3390 C 0 0 2 0 0 0 0 0 0 0 0 0\\n 10.2900 -1.2970 22.8290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.5740 -1.2050 22.3080 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.4550 -0.2370 22.7590 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.0650 0.6580 23.7290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.7960 0.5850 24.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.9130 -0.3860 23.8080 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.2160 -1.7150 21.5120 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 4 1 0\\n 4 5 1 0\\n 4 19 1 0\\n 5 6 1 0\\n 19 12 1 0\\n 6 7 1 0\\n 6 11 2 0\\n 7 8 2 0\\n 11 10 1 0\\n 11 12 1 0\\n 8 9 1 0\\n 9 10 2 0\\n 12 13 1 1\\n 13 14 2 0\\n 13 18 1 0\\n 14 15 1 0\\n 18 17 2 0\\n 15 16 2 0\\n 16 17 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":251.13,\"logp\":3.18,\"tpsa\":20.31,\"ha\":19,\"hacc\":1,\"hdon\":0,\"rots\":1,\"rings\":3,\"velec\":96},{\"id\":19631,\"smiles\":\"CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1\",\"cmpd_id\":1661,\"prot_id\":19662,\"protein_code\":\"Mpro-x1402_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1402_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 18 19 0 0 0 0 0 0 0 0999 V2000\\n 6.4140 -5.1520 21.7450 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.6180 -3.5630 20.3120 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6030 -4.6900 19.7060 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.7590 -1.2830 25.6160 Cl 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4730 -4.5280 20.5530 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.5210 -5.3320 24.3900 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.9950 -6.3540 26.0310 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.2810 -3.8280 25.7700 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3610 -6.1000 22.1010 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.0250 -5.1430 26.7820 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.5860 -5.5750 23.2780 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5890 -4.3800 24.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.3410 -4.9220 22.8550 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.9770 -3.8020 26.0150 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.4740 -2.5460 26.2720 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.4990 -1.5480 26.0180 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.2450 -2.1130 25.8130 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.9080 -5.2610 25.8980 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 5 1 0\\n 1 9 1 0\\n 1 13 1 0\\n 5 2 1 0\\n 5 3 2 0\\n 9 11 1 0\\n 13 12 1 0\\n 4 17 1 0\\n 17 16 2 0\\n 17 8 1 0\\n 6 18 1 0\\n 6 11 1 0\\n 6 12 1 0\\n 18 7 2 0\\n 18 10 2 0\\n 18 14 1 0\\n 8 14 1 0\\n 14 15 2 0\\n 15 16 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":308.01,\"logp\":1.25,\"tpsa\":57.69,\"ha\":18,\"hacc\":4,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":100},{\"id\":19632,\"smiles\":\"CC(=O)N1CCN(C(O)c2cccs2)CC1\",\"cmpd_id\":1681,\"prot_id\":19663,\"protein_code\":\"Mpro-x1412_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1412_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 6.9100 -2.8960 21.0440 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1020 -2.5290 18.6070 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7130 -4.1580 19.6320 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5200 -3.2520 19.8030 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.2040 -2.7470 23.5560 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.2380 -1.3100 25.3140 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4820 -3.7120 22.1810 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.6500 -4.0140 23.0880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.7370 -1.9570 22.4460 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.6500 -1.6830 21.4210 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.3440 -2.4520 24.8730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.6350 -3.5400 25.7480 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.5320 -4.5600 25.5010 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.4020 -5.5890 26.4550 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.6250 -5.2450 27.5040 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8620 -3.7470 27.2730 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 7 1 0\\n 1 10 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 7 8 1 0\\n 10 9 1 0\\n 5 8 1 0\\n 5 9 1 0\\n 5 11 1 0\\n 11 6 1 0\\n 11 12 1 0\\n 12 13 2 0\\n 12 16 1 0\\n 13 14 1 0\\n 16 15 1 0\\n 14 15 2 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":240.09,\"logp\":0.9,\"tpsa\":43.78,\"ha\":16,\"hacc\":4,\"hdon\":1,\"rots\":2,\"rings\":2,\"velec\":88},{\"id\":19633,\"smiles\":\"CC(=O)N1CCN(Cc2cccs2)CC1\",\"cmpd_id\":1663,\"prot_id\":19664,\"protein_code\":\"Mpro-x1418_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1418_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 15 16 0 0 0 0 0 0 0 0999 V2000\\n 6.8280 -2.5170 20.8590 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1000 -2.4930 18.4110 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.8130 -4.0930 19.6280 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5090 -3.0810 19.6780 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.6610 -2.2340 23.0200 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5410 -1.2590 21.0600 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.8570 -1.5540 21.7360 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.9650 -2.5840 23.6050 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.9290 -1.4450 23.6420 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.0220 -1.2010 22.8020 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7050 -0.0180 23.1790 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.0230 0.7040 24.0940 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8790 -3.4580 22.8170 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5640 -3.1660 22.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.7920 -0.2100 24.8270 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 6 1 0\\n 1 14 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 6 7 1 0\\n 14 13 1 0\\n 5 7 1 0\\n 5 8 1 0\\n 5 13 1 0\\n 8 9 1 0\\n 9 10 2 0\\n 9 15 1 0\\n 10 11 1 0\\n 15 12 1 0\\n 11 12 2 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":224.1,\"logp\":1.41,\"tpsa\":23.55,\"ha\":15,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":82},{\"id\":19634,\"smiles\":\"COC1CCC(N2CCN(C(O)CS)CC2)CC1\",\"cmpd_id\":1664,\"prot_id\":19665,\"protein_code\":\"Mpro-x1425_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1425_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 18 19 0 0 0 0 0 0 0 0999 V2000\\n 5.5470 -3.6500 23.7470 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.2990 -2.3320 28.2990 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.7190 -2.2060 28.3050 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.4050 -2.5730 27.1780 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.7000 -4.2620 21.2810 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6000 -4.9620 19.4430 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.9020 -3.5310 26.3070 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.6180 -3.8800 25.1770 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.8530 -3.2960 24.8940 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3400 -2.3290 25.7780 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.6270 -1.9750 26.9090 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.2720 -4.9520 23.1120 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3120 -5.3940 22.1070 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.4140 -3.2930 22.1010 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4660 -2.6850 23.1100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3480 -4.1560 19.9800 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9020 -3.0090 19.1710 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.5300 -3.3680 18.4470 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 9 1 0\\n 1 12 1 0\\n 1 15 1 0\\n 2 3 1 0\\n 3 4 1 0\\n 4 7 1 0\\n 4 11 1 0\\n 5 13 1 0\\n 5 14 1 0\\n 5 16 1 0\\n 6 16 1 0\\n 7 8 1 0\\n 8 9 1 0\\n 9 10 1 0\\n 10 11 1 0\\n 12 13 1 0\\n 14 15 1 0\\n 16 17 1 0\\n 17 18 1 0\\nM 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0.5350 24.3380 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 1 0\\n 2 3 1 0\\n 3 4 1 0\\n 4 5 2 0\\n 4 11 1 0\\n 5 6 1 0\\n 11 10 2 0\\n 6 7 2 0\\n 7 8 1 0\\n 7 10 1 0\\n 8 9 3 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":147.08,\"logp\":1.39,\"tpsa\":48.71,\"ha\":11,\"hacc\":3,\"hdon\":1,\"rots\":2,\"rings\":1,\"velec\":56},{\"id\":19557,\"smiles\":\"Cc1ccc(OCC(=O)N2CCN(C)CC2)cc1\",\"cmpd_id\":1579,\"prot_id\":19588,\"protein_code\":\"Mpro-x0354_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0354_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 18 19 0 0 0 0 0 0 0 0999 V2000\\n 13.1470 -1.0080 22.6370 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.3320 -1.2640 23.8250 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.9000 -2.3440 25.7650 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.6000 -0.0670 24.2270 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.9710 -1.4630 25.4310 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.3300 -0.4400 27.6490 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.8860 -0.3240 25.5320 C 0 0 0 0 0 0 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12 17 1 0\\n 13 14 1 0\\n 17 16 2 0\\n 14 15 2 0\\n 15 16 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":244.1,\"logp\":2.19,\"tpsa\":41.99,\"ha\":18,\"hacc\":2,\"hdon\":1,\"rots\":4,\"rings\":2,\"velec\":92},{\"id\":19566,\"smiles\":\"O=C(Nc1ccccc1)Nc1cccnc1\",\"cmpd_id\":118,\"prot_id\":19597,\"protein_code\":\"Mpro-x0434_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0434_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 9.0980 0.7170 20.8630 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.5440 -0.2000 21.3730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.1810 -0.9260 22.4450 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.4660 -0.4470 22.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.5000 0.3870 23.9490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.7040 0.9000 24.3650 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.8650 0.5840 23.6730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.8230 -0.2500 22.5690 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.6120 -0.7630 22.1470 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.2370 -0.6260 20.9410 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5590 0.0580 19.8740 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3530 0.6830 20.1520 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.7260 1.3390 19.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3210 1.3050 17.8490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4720 0.7100 17.6440 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1030 0.0840 18.6020 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 10 1 0\\n 3 4 1 0\\n 10 11 1 0\\n 4 5 2 0\\n 4 9 1 0\\n 5 6 1 0\\n 9 8 2 0\\n 6 7 2 0\\n 7 8 1 0\\n 11 12 2 0\\n 11 16 1 0\\n 12 13 1 0\\n 16 15 2 0\\n 13 14 2 0\\n 14 15 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":213.09,\"logp\":2.73,\"tpsa\":54.02,\"ha\":16,\"hacc\":2,\"hdon\":2,\"rots\":2,\"rings\":2,\"velec\":80},{\"id\":19570,\"smiles\":\"O=C(NCCc1ccncc1)NC1CCCCC1\",\"cmpd_id\":265,\"prot_id\":19601,\"protein_code\":\"Mpro-x0540_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0540_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 18 19 0 0 0 0 0 0 0 0999 V2000\\n 2.8110 1.4890 24.2040 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.8500 2.3280 23.3540 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.9960 2.4620 22.4700 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.1310 1.5700 22.5580 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.8090 0.3310 21.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.2400 0.4410 20.2650 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3130 -0.3290 19.8130 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.7000 -0.2210 18.4840 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.0640 0.5830 17.6620 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0270 1.3200 18.0640 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.5710 1.2890 19.3780 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.7700 3.2700 23.1340 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.5690 3.3120 23.9420 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.4560 4.7540 24.4430 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -0.8680 5.0070 25.1450 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -2.0330 4.6860 24.2190 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -1.9740 3.2520 23.7090 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -0.6190 2.8970 23.0880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 12 1 0\\n 3 4 1 0\\n 13 12 1 0\\n 4 5 1 0\\n 5 6 1 0\\n 6 7 2 0\\n 6 11 1 0\\n 7 8 1 0\\n 11 10 2 0\\n 8 9 2 0\\n 9 10 1 0\\n 13 14 1 0\\n 13 18 1 0\\n 14 15 1 0\\n 18 17 1 0\\n 15 16 1 0\\n 16 17 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":247.17,\"logp\":2.26,\"tpsa\":54.02,\"ha\":18,\"hacc\":2,\"hdon\":2,\"rots\":4,\"rings\":2,\"velec\":98},{\"id\":19572,\"smiles\":\"O=C(CC1CCCCC1)Nc1cccnc1\",\"cmpd_id\":510,\"prot_id\":19603,\"protein_code\":\"Mpro-x0678_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0678_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 9.3680 1.1120 21.0320 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.8120 0.3220 21.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.3520 -0.1440 23.0660 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.8670 -0.0690 23.1260 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.5080 -1.0370 22.1340 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7630 -1.7020 22.6880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.5520 -0.8480 23.6720 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7110 -0.1420 24.7310 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2210 -0.3910 24.5640 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5600 -0.2470 21.3550 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9510 0.1800 20.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7070 0.7820 20.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0950 1.2170 19.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7610 1.0320 17.9010 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9560 0.4630 17.8400 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5800 0.0350 18.9160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 10 1 0\\n 4 3 1 0\\n 10 11 1 0\\n 4 5 1 0\\n 4 9 1 0\\n 5 6 1 0\\n 9 8 1 0\\n 6 7 1 0\\n 7 8 1 0\\n 11 12 2 0\\n 11 16 1 0\\n 12 13 1 0\\n 16 15 2 0\\n 13 14 2 0\\n 14 15 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":218.14,\"logp\":2.99,\"tpsa\":41.99,\"ha\":16,\"hacc\":2,\"hdon\":1,\"rots\":3,\"rings\":2,\"velec\":86},{\"id\":19593,\"smiles\":\"NC(=O)[C@H]1CCC[C@H]1c1ccsc1\",\"cmpd_id\":1600,\"prot_id\":19624,\"protein_code\":\"Mpro-x0874_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0874_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 13 14 0 0 0 0 0 0 0 0999 V2000\\n 10.1460 3.1660 22.2570 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.3600 1.9240 22.2570 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.0330 1.4150 21.2050 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.9730 1.2720 23.6270 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 7.6480 1.1740 23.7750 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.2650 -0.3390 23.3690 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.6370 -1.0300 23.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.5540 -0.2880 23.7200 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 10.9830 -0.3720 23.1290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.9840 0.5570 23.5040 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.2420 0.3470 22.8880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.0580 -1.0540 21.8550 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.3680 -1.3720 22.2140 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 1 0\\n 2 3 2 0\\n 4 2 1 6\\n 4 5 1 0\\n 4 8 1 0\\n 5 6 1 0\\n 8 7 1 0\\n 8 9 1 6\\n 6 7 1 0\\n 9 10 1 0\\n 9 13 2 0\\n 10 11 2 0\\n 13 12 1 0\\n 11 12 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":195.07,\"logp\":2.12,\"tpsa\":43.09,\"ha\":13,\"hacc\":2,\"hdon\":1,\"rots\":2,\"rings\":2,\"velec\":70},{\"id\":19595,\"smiles\":\"NS(=O)(=O)c1ccc(Br)cc1\",\"cmpd_id\":1602,\"prot_id\":19626,\"protein_code\":\"Mpro-x0946_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0946_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 11 11 0 0 0 0 0 0 0 0999 V2000\\n 9.3080 5.1830 22.9770 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.4100 1.1440 23.1630 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.1390 5.2580 25.2850 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.1670 1.2110 23.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.5080 6.2050 23.4890 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.6190 2.4830 24.0520 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2890 3.6710 23.6820 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.5380 3.5400 23.0570 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.1040 2.2930 22.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.2180 -0.6070 22.7190 Br 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.6210 5.1940 23.9610 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 11 1 1 0\\n 11 3 2 0\\n 11 5 2 0\\n 11 7 1 0\\n 2 4 2 0\\n 2 9 1 0\\n 2 10 1 0\\n 4 6 1 0\\n 9 8 2 0\\n 6 7 2 0\\n 7 8 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":234.93,\"logp\":1.1,\"tpsa\":60.16,\"ha\":11,\"hacc\":2,\"hdon\":1,\"rots\":1,\"rings\":1,\"velec\":60},{\"id\":19596,\"smiles\":\"CC(O)N[C@@H](CC1CCC(O)[C@@H](O)C1)C(O)NCCCBr\",\"cmpd_id\":1677,\"prot_id\":19627,\"protein_code\":\"Mpro-x0967_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0967_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 21 21 0 0 0 0 0 0 0 0999 V2000\\n 7.6060 4.9760 22.5440 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8910 2.5950 22.4210 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.2020 3.3840 23.6380 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1770 3.5960 22.9270 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.0050 -0.8400 22.6010 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6230 0.7690 16.9070 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7690 1.2240 22.8970 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 9.7730 1.0210 21.6000 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4320 0.5800 22.4950 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.1830 0.6200 21.0070 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.2950 1.5290 20.4500 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0870 1.5870 19.0820 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 5.7810 0.7250 18.2510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6730 -0.1810 18.7840 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.8660 -0.2300 20.1510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.9490 0.4560 22.3170 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.8930 -1.7230 21.8760 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2630 -1.5820 22.3740 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.3680 -1.6290 22.8340 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 14.0890 -1.9060 23.6670 Br 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.0840 3.9130 19.1060 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 2 4 1 0\\n 2 7 1 0\\n 3 4 1 0\\n 5 16 1 0\\n 5 17 1 0\\n 6 13 1 0\\n 7 9 1 6\\n 7 16 1 0\\n 8 16 1 0\\n 9 10 1 0\\n 10 11 1 0\\n 10 15 1 0\\n 11 12 1 0\\n 12 13 1 0\\n 13 14 1 0\\n 14 15 1 0\\n 17 18 1 0\\n 18 19 1 0\\n 19 20 1 0\\n 12 21 1 1\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":368.13,\"logp\":-0.11,\"tpsa\":104.98,\"ha\":21,\"hacc\":6,\"hdon\":6,\"rots\":9,\"rings\":1,\"velec\":126},{\"id\":19599,\"smiles\":\"CCC(=N)N\",\"cmpd_id\":1648,\"prot_id\":19630,\"protein_code\":\"Mpro-x0991_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0991_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 5 4 0 0 0 0 0 0 0 0999 V2000\\n 10.0700 -5.6780 25.1370 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.6260 -3.4430 23.3890 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.0170 -4.6810 24.0470 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.3850 -4.9140 26.4770 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.9040 -5.1280 25.2100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 5 2 0\\n 5 3 1 0\\n 5 4 1 0\\n 2 3 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":72.07,\"logp\":0.33,\"tpsa\":49.87,\"ha\":5,\"hacc\":1,\"hdon\":2,\"rots\":1,\"rings\":0,\"velec\":30},{\"id\":19600,\"smiles\":\"Nc1cncnc1\",\"cmpd_id\":1604,\"prot_id\":19631,\"protein_code\":\"Mpro-x0995_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0995_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 7 7 0 0 0 0 0 0 0 0999 V2000\\n 3.6530 2.1240 19.5490 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.6220 1.2870 19.1480 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0620 0.2090 19.9580 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.9900 -0.6660 19.5440 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5100 -0.4470 18.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.1770 0.5510 17.4490 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.2370 1.4080 17.8730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 1 0\\n 2 3 2 0\\n 2 7 1 0\\n 3 4 1 0\\n 7 6 2 0\\n 4 5 2 0\\n 5 6 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":95.05,\"logp\":0.06,\"tpsa\":51.8,\"ha\":7,\"hacc\":3,\"hdon\":1,\"rots\":0,\"rings\":1,\"velec\":36},{\"id\":19603,\"smiles\":\"N#Cc1ccc(N2CCCOCC2)cn1\",\"cmpd_id\":111,\"prot_id\":19634,\"protein_code\":\"Mpro-x1077_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1077_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 15 16 0 0 0 0 0 0 0 0999 V2000\\n 9.8280 1.5340 21.3750 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.6870 0.5710 21.9880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.2250 -5.7910 25.4660 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.5170 -0.5760 22.7830 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.1360 -1.7210 22.3680 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.8080 -0.4710 23.9670 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.4550 -3.9610 25.2940 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.7340 -1.5760 24.8080 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.3770 -2.7830 24.4610 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.0550 -2.7770 23.1960 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.8210 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7.6980 -1.7790 21.5700 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.2760 -2.0730 24.8290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.1150 -1.2700 25.6850 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.7430 -1.5490 26.8490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.4280 -0.3760 27.2440 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.1660 0.5650 26.2750 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.9470 -3.3310 18.3030 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 7 1 0\\n 1 11 1 0\\n 2 4 1 0\\n 3 4 1 0\\n 5 9 1 0\\n 5 10 1 0\\n 5 12 1 0\\n 6 12 1 0\\n 7 9 1 0\\n 8 13 1 0\\n 8 16 1 0\\n 10 11 1 0\\n 12 13 1 0\\n 13 14 1 0\\n 14 15 1 0\\n 15 16 1 0\\n 2 17 1 0\\nM 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0\\n 9.5160 -3.5370 23.9410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.0890 -2.0350 24.3410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.7730 -0.8250 24.2880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.9720 -0.7170 24.9590 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.5030 -1.7790 25.6790 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.8380 -2.9820 25.7530 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.6270 -3.0980 25.0750 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.5710 -4.4710 24.9750 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 6 1 0\\n 1 10 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 6 7 1 0\\n 10 9 1 0\\n 5 11 2 0\\n 5 12 1 0\\n 9 11 1 1\\n 11 18 1 0\\n 12 13 2 0\\n 12 17 1 0\\n 7 8 1 0\\n 8 9 1 0\\n 18 17 1 0\\n 13 14 1 0\\n 17 16 2 0\\n 14 15 2 0\\n 15 16 1 0\\nM 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25.7990 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.3030 -6.2390 26.2280 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.4160 -3.1050 25.7700 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4560 -5.0580 21.7710 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.0410 -4.5740 26.7940 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.7940 -1.7810 25.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7200 -4.8320 19.6520 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.1220 -1.4110 25.9620 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.0810 -2.3960 25.9860 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.7380 -3.7370 25.9060 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.6260 -5.2830 23.3380 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3340 -5.9070 22.1680 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.4190 -4.9090 22.8650 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.7400 -4.3120 24.0720 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5040 -4.5070 20.5360 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5170 -3.4210 20.2740 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.0260 -5.3660 25.7200 F 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3810 -2.0320 26.0890 F 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.9710 -5.0060 25.9480 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 12 1 0\\n 1 15 1 0\\n 1 20 1 0\\n 12 13 1 0\\n 15 14 1 0\\n 20 3 2 0\\n 20 6 2 0\\n 20 11 1 0\\n 2 4 2 0\\n 2 11 1 0\\n 2 18 1 0\\n 4 7 1 0\\n 11 10 2 0\\n 7 9 2 0\\n 5 13 1 0\\n 5 14 1 0\\n 5 16 1 0\\n 16 8 2 0\\n 16 17 1 0\\n 9 10 1 0\\n 10 19 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":304.07,\"logp\":0.82,\"tpsa\":57.69,\"ha\":20,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":110},{\"id\":19584,\"smiles\":\"CC(=O)N1CCO[C@@H](c2ccc(F)cc2)C1\",\"cmpd_id\":1639,\"prot_id\":19615,\"protein_code\":\"Mpro-x0759_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0759_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 5.7440 -4.2770 19.7180 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5250 -3.3670 19.9670 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1700 -2.6060 18.8400 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.8450 -3.0150 21.2320 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.2900 -3.7160 22.3990 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.3990 -4.3160 23.2290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.5870 -3.5120 23.2000 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.3060 -2.1350 22.9940 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 9.5840 -1.3700 23.2370 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.7110 -0.6040 24.3830 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.8600 0.1140 24.6370 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.8720 0.0490 23.7310 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.8020 -0.6910 22.5850 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.6460 -1.4090 22.3450 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7170 -1.9050 21.6080 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.0020 0.7570 23.9890 F 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 4 1 0\\n 4 5 1 0\\n 4 15 1 0\\n 5 6 1 0\\n 15 8 1 0\\n 6 7 1 0\\n 7 8 1 0\\n 8 9 1 6\\n 9 10 2 0\\n 9 14 1 0\\n 10 11 1 0\\n 14 13 2 0\\n 11 12 2 0\\n 12 13 1 0\\n 12 16 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":223.1,\"logp\":1.75,\"tpsa\":29.54,\"ha\":16,\"hacc\":2,\"hdon\":0,\"rots\":1,\"rings\":2,\"velec\":86},{\"id\":19585,\"smiles\":\"CC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1\",\"cmpd_id\":1640,\"prot_id\":19616,\"protein_code\":\"Mpro-x0769_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0769_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 19 20 0 0 0 0 0 0 0 0999 V2000\\n 5.4130 -5.2400 24.3890 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.1300 -2.4960 26.0530 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7110 -4.9950 26.8140 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.3040 -1.3960 26.0950 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4720 -4.9530 21.8030 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.8430 -6.3570 25.9360 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.9370 -1.5790 25.9890 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7540 -4.5630 19.6990 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.4030 -2.8400 25.8400 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.2320 -3.9460 25.7930 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.6070 -3.7830 25.8960 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3710 -4.1630 24.0960 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.2740 -4.6060 22.9770 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.5130 -6.0150 22.0990 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.5970 -5.5880 23.2160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5750 -4.3730 20.5860 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7510 -3.4670 20.3430 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.4650 -2.3050 26.1590 F 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.6720 -5.1950 25.8520 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 12 1 0\\n 1 15 1 0\\n 1 19 1 0\\n 12 13 1 0\\n 15 14 1 0\\n 19 3 2 0\\n 19 6 2 0\\n 19 11 1 0\\n 2 4 2 0\\n 2 11 1 0\\n 2 18 1 0\\n 4 7 1 0\\n 11 10 2 0\\n 7 9 2 0\\n 5 13 1 0\\n 5 14 1 0\\n 5 16 1 0\\n 16 8 2 0\\n 16 17 1 0\\n 9 10 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":286.08,\"logp\":0.68,\"tpsa\":57.69,\"ha\":19,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":104},{\"id\":19586,\"smiles\":\"CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1\",\"cmpd_id\":1641,\"prot_id\":19617,\"protein_code\":\"Mpro-x0770_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0770_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 17 18 0 0 0 0 0 0 0 0999 V2000\\n 6.6330 -2.6250 21.0460 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9600 -2.6080 18.6110 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6520 -4.2080 19.7540 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.8560 -1.1240 21.5140 Cl 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3580 -3.2110 19.8540 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.3320 -2.2350 23.3060 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.2920 -3.2290 22.3340 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5500 -3.4630 23.1400 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.5610 -2.5230 24.0550 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.6600 -1.5080 23.8610 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.7160 -0.3510 24.6210 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.7320 0.5690 24.4260 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7100 0.3470 23.4770 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.6450 -0.8030 22.7230 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.6390 -1.7230 22.9080 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.6100 -1.6150 22.0070 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.3270 -1.3580 21.2520 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 5 1 0\\n 1 7 1 0\\n 1 17 1 0\\n 5 2 1 0\\n 5 3 2 0\\n 7 8 1 0\\n 17 16 1 0\\n 4 14 1 0\\n 14 13 1 0\\n 14 15 2 0\\n 6 8 1 0\\n 6 9 1 0\\n 6 16 1 0\\n 9 10 1 0\\n 10 11 2 0\\n 10 15 1 0\\n 11 12 1 0\\n 12 13 2 0\\nM 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7.3870 -1.8460 25.3120 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.7690 -3.2940 18.2800 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 14 1 0\\n 1 17 1 0\\n 1 20 1 0\\n 2 4 1 0\\n 20 3 1 0\\n 4 7 1 0\\n 4 13 1 0\\n 5 15 1 0\\n 5 16 1 0\\n 5 18 1 0\\n 6 20 1 0\\n 7 9 1 0\\n 8 18 1 0\\n 9 10 1 0\\n 10 11 1 0\\n 10 12 1 0\\n 12 13 1 0\\n 12 20 1 0\\n 14 15 1 0\\n 16 17 1 0\\n 18 19 1 0\\n 19 21 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":338.17,\"logp\":2.34,\"tpsa\":67.17,\"ha\":21,\"hacc\":6,\"hdon\":4,\"rots\":4,\"rings\":2,\"velec\":126},{\"id\":19620,\"smiles\":\"COC1CCCC2SC(NC(O)CS)NC12\",\"cmpd_id\":1669,\"prot_id\":19651,\"protein_code\":\"Mpro-x1348_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1348_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 7.1240 -3.7790 21.3000 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.6910 -4.6610 27.6530 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5330 -4.7400 26.2360 O 0 0 0 0 0 0 0 0 0 0 0 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7.6470 -3.3270 22.0030 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6820 -2.1940 26.2560 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3010 -0.8940 26.8970 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9590 -0.5420 28.0720 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6650 0.6490 28.7160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7200 1.5030 28.1940 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0670 1.1700 27.0280 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3540 -0.0190 26.3760 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 7 1 0\\n 1 11 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 7 8 1 0\\n 11 10 1 0\\n 9 5 1 0\\n 5 12 1 0\\n 9 8 1 0\\n 9 10 1 0\\n 12 6 2 0\\n 12 13 1 0\\n 13 14 2 0\\n 13 18 1 0\\n 14 15 1 0\\n 18 17 2 0\\n 15 16 2 0\\n 16 17 1 0\\nM 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6.6790 -1.3470 26.8550 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.9640 -3.0910 25.2040 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5530 -3.7020 23.9460 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.5670 -4.5800 23.1720 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.2360 -5.1470 21.9430 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7250 -3.1920 21.8090 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.0720 -2.5970 23.0240 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4070 -3.8980 19.8250 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1070 -2.8280 19.0300 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 11 1 0\\n 1 12 1 0\\n 11 2 2 0\\n 11 10 1 0\\n 12 6 2 0\\n 13 12 1 0\\n 2 3 1 0\\n 2 4 1 0\\n 4 7 2 0\\n 7 9 1 0\\n 5 15 1 0\\n 5 16 1 0\\n 5 18 1 0\\n 15 14 1 0\\n 16 17 1 0\\n 18 8 2 0\\n 18 19 1 0\\n 9 10 2 0\\n 13 14 1 0\\n 13 17 1 0\\nM 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9.2370 -6.2330 26.2380 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.4450 -5.4640 27.1100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5180 -3.7170 23.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3300 -3.2370 22.2400 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5240 -6.0480 28.6320 Br 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.3710 -3.8200 26.6380 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 6 1 0\\n 1 14 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 6 7 1 0\\n 14 13 1 0\\n 5 7 1 0\\n 5 8 1 0\\n 5 13 1 0\\n 8 9 1 0\\n 9 10 2 0\\n 9 16 1 0\\n 10 11 1 0\\n 16 12 1 0\\n 11 12 2 0\\n 12 15 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":302.01,\"logp\":2.17,\"tpsa\":23.55,\"ha\":16,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":88},{\"id\":19629,\"smiles\":\"CC(=O)N1CCN(Cc2ccsc2)CC1\",\"cmpd_id\":1659,\"prot_id\":19660,\"protein_code\":\"Mpro-x1386_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1386_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 15 16 0 0 0 0 0 0 0 0999 V2000\\n 6.9480 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END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":224.1,\"logp\":1.41,\"tpsa\":23.55,\"ha\":15,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":82},{\"id\":19630,\"smiles\":\"CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1\",\"cmpd_id\":1660,\"prot_id\":19661,\"protein_code\":\"Mpro-x1392_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1392_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 19 21 0 0 0 0 0 0 0 0999 V2000\\n 6.0360 -4.2040 20.0210 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.7660 -3.2240 20.0900 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.2710 -2.6000 18.8200 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1320 -2.6720 21.2790 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4400 -3.0430 22.5140 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.4210 -3.5770 23.5210 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9600 -4.4060 24.5450 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8330 -4.9130 25.4880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.1770 -4.6030 25.4210 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.6490 -3.7820 24.4100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.7780 -3.2480 23.4500 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.3260 -2.3580 22.3390 C 0 0 2 0 0 0 0 0 0 0 0 0\\n 10.2900 -1.2970 22.8290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.5740 -1.2050 22.3080 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.4550 -0.2370 22.7590 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.0650 0.6580 23.7290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.7960 0.5850 24.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.9130 -0.3860 23.8080 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.2160 -1.7150 21.5120 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 4 1 0\\n 4 5 1 0\\n 4 19 1 0\\n 5 6 1 0\\n 19 12 1 0\\n 6 7 1 0\\n 6 11 2 0\\n 7 8 2 0\\n 11 10 1 0\\n 11 12 1 0\\n 8 9 1 0\\n 9 10 2 0\\n 12 13 1 1\\n 13 14 2 0\\n 13 18 1 0\\n 14 15 1 0\\n 18 17 2 0\\n 15 16 2 0\\n 16 17 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":251.13,\"logp\":3.18,\"tpsa\":20.31,\"ha\":19,\"hacc\":1,\"hdon\":0,\"rots\":1,\"rings\":3,\"velec\":96},{\"id\":19631,\"smiles\":\"CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1\",\"cmpd_id\":1661,\"prot_id\":19662,\"protein_code\":\"Mpro-x1402_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1402_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 18 19 0 0 0 0 0 0 0 0999 V2000\\n 6.4140 -5.1520 21.7450 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.6180 -3.5630 20.3120 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6030 -4.6900 19.7060 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.7590 -1.2830 25.6160 Cl 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4730 -4.5280 20.5530 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.5210 -5.3320 24.3900 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.9950 -6.3540 26.0310 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.2810 -3.8280 25.7700 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3610 -6.1000 22.1010 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.0250 -5.1430 26.7820 O 0 0 0 0 0 0 0 0 0 0 0 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END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":308.01,\"logp\":1.25,\"tpsa\":57.69,\"ha\":18,\"hacc\":4,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":100},{\"id\":19632,\"smiles\":\"CC(=O)N1CCN(C(O)c2cccs2)CC1\",\"cmpd_id\":1681,\"prot_id\":19663,\"protein_code\":\"Mpro-x1412_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1412_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 6.9100 -2.8960 21.0440 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1020 -2.5290 18.6070 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7130 -4.1580 19.6320 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5200 -3.2520 19.8030 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.2040 -2.7470 23.5560 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.2380 -1.3100 25.3140 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4820 -3.7120 22.1810 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.6500 -4.0140 23.0880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.7370 -1.9570 22.4460 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.6500 -1.6830 21.4210 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.3440 -2.4520 24.8730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.6350 -3.5400 25.7480 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.5320 -4.5600 25.5010 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.4020 -5.5890 26.4550 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.6250 -5.2450 27.5040 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8620 -3.7470 27.2730 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 7 1 0\\n 1 10 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 7 8 1 0\\n 10 9 1 0\\n 5 8 1 0\\n 5 9 1 0\\n 5 11 1 0\\n 11 6 1 0\\n 11 12 1 0\\n 12 13 2 0\\n 12 16 1 0\\n 13 14 1 0\\n 16 15 1 0\\n 14 15 2 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":240.09,\"logp\":0.9,\"tpsa\":43.78,\"ha\":16,\"hacc\":4,\"hdon\":1,\"rots\":2,\"rings\":2,\"velec\":88},{\"id\":19633,\"smiles\":\"CC(=O)N1CCN(Cc2cccs2)CC1\",\"cmpd_id\":1663,\"prot_id\":19664,\"protein_code\":\"Mpro-x1418_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1418_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 15 16 0 0 0 0 0 0 0 0999 V2000\\n 6.8280 -2.5170 20.8590 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1000 -2.4930 18.4110 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.8130 -4.0930 19.6280 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5090 -3.0810 19.6780 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.6610 -2.2340 23.0200 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5410 -1.2590 21.0600 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.8570 -1.5540 21.7360 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.9650 -2.5840 23.6050 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.9290 -1.4450 23.6420 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.0220 -1.2010 22.8020 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7050 -0.0180 23.1790 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.0230 0.7040 24.0940 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8790 -3.4580 22.8170 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5640 -3.1660 22.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.7920 -0.2100 24.8270 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 6 1 0\\n 1 14 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 6 7 1 0\\n 14 13 1 0\\n 5 7 1 0\\n 5 8 1 0\\n 5 13 1 0\\n 8 9 1 0\\n 9 10 2 0\\n 9 15 1 0\\n 10 11 1 0\\n 15 12 1 0\\n 11 12 2 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":224.1,\"logp\":1.41,\"tpsa\":23.55,\"ha\":15,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":82},{\"id\":19634,\"smiles\":\"COC1CCC(N2CCN(C(O)CS)CC2)CC1\",\"cmpd_id\":1664,\"prot_id\":19665,\"protein_code\":\"Mpro-x1425_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1425_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 18 19 0 0 0 0 0 0 0 0999 V2000\\n 5.5470 -3.6500 23.7470 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.2990 -2.3320 28.2990 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.7190 -2.2060 28.3050 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.4050 -2.5730 27.1780 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.7000 -4.2620 21.2810 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6000 -4.9620 19.4430 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.9020 -3.5310 26.3070 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.6180 -3.8800 25.1770 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.8530 -3.2960 24.8940 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3400 -2.3290 25.7780 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 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-3.3760 18.4280 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 1 0\\n 2 3 1 0\\n 2 4 1 0\\n 4 5 1 0\\n 4 19 1 0\\n 5 6 1 0\\n 6 7 1 0\\n 6 11 1 0\\n 7 8 1 0\\n 8 9 1 0\\n 9 10 1 0\\n 10 11 1 0\\n 11 12 1 0\\n 12 13 1 1\\n 12 19 1 0\\n 13 14 1 0\\n 13 18 1 0\\n 14 15 1 0\\n 15 16 1 0\\n 16 17 1 0\\n 17 18 1 0\\n 3 20 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":297.21,\"logp\":3.55,\"tpsa\":23.47,\"ha\":20,\"hacc\":3,\"hdon\":2,\"rots\":3,\"rings\":3,\"velec\":116},{\"id\":24703,\"smiles\":\"OC(CS)N1CCN(S(O)(O)C2CCC(Cl)S2)CC1\",\"cmpd_id\":3475,\"prot_id\":19662,\"protein_code\":\"Mpro-x1402_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1402_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 19 20 0 0 0 0 0 0 0 0999 V2000\\n 6.4140 -5.1520 21.7450 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.6180 -3.5630 20.3120 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6030 -4.6900 19.7060 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.7590 -1.2830 25.6160 Cl 0 0 0 0 0 0 0 0 0 0 0 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12.7050 -0.0180 23.1790 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.0230 0.7040 24.0940 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8790 -3.4580 22.8170 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5640 -3.1660 22.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.7920 -0.2100 24.8270 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.7540 -3.1840 18.1840 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 6 1 0\\n 1 14 1 0\\n 2 4 1 0\\n 4 3 1 1\\n 5 7 1 0\\n 5 8 1 0\\n 5 13 1 0\\n 6 7 1 0\\n 8 9 1 0\\n 9 10 1 0\\n 9 15 1 0\\n 10 11 1 0\\n 11 12 1 0\\n 12 15 1 0\\n 13 14 1 0\\n 2 16 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":262.12,\"logp\":0.75,\"tpsa\":26.71,\"ha\":16,\"hacc\":5,\"hdon\":2,\"rots\":4,\"rings\":2,\"velec\":94},{\"id\":24706,\"smiles\":\"CC(C)N(C)[C@@H](O)C1CCN(C(O)CS)CC1\",\"cmpd_id\":3461,\"prot_id\":19666,\"protein_code\":\"Mpro-x1458_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1458_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 17 17 0 0 0 0 0 0 0 0999 V2000\\n 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12 17 1 0\\n 13 14 1 0\\n 17 16 2 0\\n 14 15 2 0\\n 15 16 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":244.1,\"logp\":2.19,\"tpsa\":41.99,\"ha\":18,\"hacc\":2,\"hdon\":1,\"rots\":4,\"rings\":2,\"velec\":92},{\"id\":19566,\"smiles\":\"O=C(Nc1ccccc1)Nc1cccnc1\",\"cmpd_id\":118,\"prot_id\":19597,\"protein_code\":\"Mpro-x0434_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0434_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 9.0980 0.7170 20.8630 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.5440 -0.2000 21.3730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.1810 -0.9260 22.4450 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.4660 -0.4470 22.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.5000 0.3870 23.9490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.7040 0.9000 24.3650 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.8650 0.5840 23.6730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.8230 -0.2500 22.5690 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.6120 -0.7630 22.1470 C 0 0 0 0 0 0 0 0 0 0 0 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3 4 1 0\\n 13 12 1 0\\n 4 5 1 0\\n 5 6 1 0\\n 6 7 2 0\\n 6 11 1 0\\n 7 8 1 0\\n 11 10 2 0\\n 8 9 2 0\\n 9 10 1 0\\n 13 14 1 0\\n 13 18 1 0\\n 14 15 1 0\\n 18 17 1 0\\n 15 16 1 0\\n 16 17 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":247.17,\"logp\":2.26,\"tpsa\":54.02,\"ha\":18,\"hacc\":2,\"hdon\":2,\"rots\":4,\"rings\":2,\"velec\":98},{\"id\":19572,\"smiles\":\"O=C(CC1CCCCC1)Nc1cccnc1\",\"cmpd_id\":510,\"prot_id\":19603,\"protein_code\":\"Mpro-x0678_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0678_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 9.3680 1.1120 21.0320 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.8120 0.3220 21.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.3520 -0.1440 23.0660 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.8670 -0.0690 23.1260 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.5080 -1.0370 22.1340 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7630 -1.7020 22.6880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.5520 -0.8480 23.6720 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7110 -0.1420 24.7310 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2210 -0.3910 24.5640 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5600 -0.2470 21.3550 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9510 0.1800 20.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7070 0.7820 20.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0950 1.2170 19.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7610 1.0320 17.9010 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9560 0.4630 17.8400 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5800 0.0350 18.9160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 10 1 0\\n 4 3 1 0\\n 10 11 1 0\\n 4 5 1 0\\n 4 9 1 0\\n 5 6 1 0\\n 9 8 1 0\\n 6 7 1 0\\n 7 8 1 0\\n 11 12 2 0\\n 11 16 1 0\\n 12 13 1 0\\n 16 15 2 0\\n 13 14 2 0\\n 14 15 1 0\\nM 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13.2420 0.3470 22.8880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.0580 -1.0540 21.8550 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.3680 -1.3720 22.2140 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 1 0\\n 2 3 2 0\\n 4 2 1 6\\n 4 5 1 0\\n 4 8 1 0\\n 5 6 1 0\\n 8 7 1 0\\n 8 9 1 6\\n 6 7 1 0\\n 9 10 1 0\\n 9 13 2 0\\n 10 11 2 0\\n 13 12 1 0\\n 11 12 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":195.07,\"logp\":2.12,\"tpsa\":43.09,\"ha\":13,\"hacc\":2,\"hdon\":1,\"rots\":2,\"rings\":2,\"velec\":70},{\"id\":19595,\"smiles\":\"NS(=O)(=O)c1ccc(Br)cc1\",\"cmpd_id\":1602,\"prot_id\":19626,\"protein_code\":\"Mpro-x0946_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0946_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 11 11 0 0 0 0 0 0 0 0999 V2000\\n 9.3080 5.1830 22.9770 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.4100 1.1440 23.1630 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.1390 5.2580 25.2850 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.1670 1.2110 23.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.5080 6.2050 23.4890 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.6190 2.4830 24.0520 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2890 3.6710 23.6820 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.5380 3.5400 23.0570 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.1040 2.2930 22.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.2180 -0.6070 22.7190 Br 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.6210 5.1940 23.9610 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 11 1 1 0\\n 11 3 2 0\\n 11 5 2 0\\n 11 7 1 0\\n 2 4 2 0\\n 2 9 1 0\\n 2 10 1 0\\n 4 6 1 0\\n 9 8 2 0\\n 6 7 2 0\\n 7 8 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":234.93,\"logp\":1.1,\"tpsa\":60.16,\"ha\":11,\"hacc\":2,\"hdon\":1,\"rots\":1,\"rings\":1,\"velec\":60},{\"id\":19596,\"smiles\":\"CC(O)N[C@@H](CC1CCC(O)[C@@H](O)C1)C(O)NCCCBr\",\"cmpd_id\":1677,\"prot_id\":19627,\"protein_code\":\"Mpro-x0967_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0967_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 21 21 0 0 0 0 0 0 0 0999 V2000\\n 7.6060 4.9760 22.5440 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8910 2.5950 22.4210 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.2020 3.3840 23.6380 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1770 3.5960 22.9270 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.0050 -0.8400 22.6010 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6230 0.7690 16.9070 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7690 1.2240 22.8970 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 9.7730 1.0210 21.6000 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4320 0.5800 22.4950 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.1830 0.6200 21.0070 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.2950 1.5290 20.4500 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0870 1.5870 19.0820 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 5.7810 0.7250 18.2510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6730 -0.1810 18.7840 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.8660 -0.2300 20.1510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.9490 0.4560 22.3170 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.8930 -1.7230 21.8760 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2630 -1.5820 22.3740 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.3680 -1.6290 22.8340 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 14.0890 -1.9060 23.6670 Br 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.0840 3.9130 19.1060 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 2 4 1 0\\n 2 7 1 0\\n 3 4 1 0\\n 5 16 1 0\\n 5 17 1 0\\n 6 13 1 0\\n 7 9 1 6\\n 7 16 1 0\\n 8 16 1 0\\n 9 10 1 0\\n 10 11 1 0\\n 10 15 1 0\\n 11 12 1 0\\n 12 13 1 0\\n 13 14 1 0\\n 14 15 1 0\\n 17 18 1 0\\n 18 19 1 0\\n 19 20 1 0\\n 12 21 1 1\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":368.13,\"logp\":-0.11,\"tpsa\":104.98,\"ha\":21,\"hacc\":6,\"hdon\":6,\"rots\":9,\"rings\":1,\"velec\":126},{\"id\":19599,\"smiles\":\"CCC(=N)N\",\"cmpd_id\":1648,\"prot_id\":19630,\"protein_code\":\"Mpro-x0991_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0991_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 5 4 0 0 0 0 0 0 0 0999 V2000\\n 10.0700 -5.6780 25.1370 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.6260 -3.4430 23.3890 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.0170 -4.6810 24.0470 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.3850 -4.9140 26.4770 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.9040 -5.1280 25.2100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 5 2 0\\n 5 3 1 0\\n 5 4 1 0\\n 2 3 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":72.07,\"logp\":0.33,\"tpsa\":49.87,\"ha\":5,\"hacc\":1,\"hdon\":2,\"rots\":1,\"rings\":0,\"velec\":30},{\"id\":19600,\"smiles\":\"Nc1cncnc1\",\"cmpd_id\":1604,\"prot_id\":19631,\"protein_code\":\"Mpro-x0995_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0995_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 7 7 0 0 0 0 0 0 0 0999 V2000\\n 3.6530 2.1240 19.5490 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.6220 1.2870 19.1480 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0620 0.2090 19.9580 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.9900 -0.6660 19.5440 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5100 -0.4470 18.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.1770 0.5510 17.4490 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.2370 1.4080 17.8730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 1 0\\n 2 3 2 0\\n 2 7 1 0\\n 3 4 1 0\\n 7 6 2 0\\n 4 5 2 0\\n 5 6 1 0\\nM 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-1.7590 22.5970 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.2210 -2.8070 25.3600 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.9680 -4.2410 25.8320 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2 1 1 0\\n 2 3 1 0\\n 2 13 1 0\\n 3 4 1 0\\n 13 12 1 0\\n 4 5 1 0\\n 5 6 1 0\\n 5 12 1 0\\n 6 7 1 0\\n 7 8 1 0\\n 7 11 2 0\\n 8 9 2 0\\n 11 10 1 0\\n 9 10 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":197.09,\"logp\":1.7,\"tpsa\":23.47,\"ha\":13,\"hacc\":3,\"hdon\":1,\"rots\":2,\"rings\":2,\"velec\":72},{\"id\":19561,\"smiles\":\"Cc1nnc(CN2CCC=C(F)C2)s1\",\"cmpd_id\":531,\"prot_id\":19592,\"protein_code\":\"Mpro-x0395_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0395_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 14 15 0 0 0 0 0 0 0 0999 V2000\\n 9.2780 -5.3640 26.3070 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.0350 -3.9880 25.6680 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.4630 -2.9130 26.3150 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.3750 -1.7380 25.4200 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.8980 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-3.5850 19.7570 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5070 -3.4030 21.8930 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6450 -4.4230 22.5100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4200 -5.6060 23.0980 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.5560 -5.8040 21.8470 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 1 0\\n 2 3 1 0\\n 2 10 1 0\\n 3 4 1 0\\n 10 11 2 0\\n 10 12 1 0\\n 4 5 1 0\\n 4 9 2 0\\n 5 6 2 0\\n 9 8 1 0\\n 6 7 1 0\\n 6 8 1 0\\n 13 12 1 0\\n 13 14 1 0\\n 13 15 1 0\\n 14 15 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":209.12,\"logp\":1.29,\"tpsa\":58.37,\"ha\":15,\"hacc\":3,\"hdon\":1,\"rots\":3,\"rings\":2,\"velec\":82},{\"id\":19565,\"smiles\":\"O=C(NCCc1ccncc1)c1ccccc1F\",\"cmpd_id\":115,\"prot_id\":19596,\"protein_code\":\"Mpro-x0426_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0426_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 18 19 0 0 0 0 0 0 0 0999 V2000\\n 1.3870 3.8480 25.2000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.3850 4.5570 25.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -0.9210 4.0880 25.8840 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -1.2350 2.8940 25.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -0.2420 2.1840 24.5920 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.0720 2.6500 24.5640 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.1310 1.8350 23.8240 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.0030 0.6550 23.7710 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.2700 2.4890 23.1870 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.2810 1.7320 22.4490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.7890 1.6550 21.0030 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.7920 1.1780 19.9490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.8050 0.2570 20.2200 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6540 -0.1130 19.1760 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5180 0.3850 17.9540 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.5640 1.2490 17.6960 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.6800 1.6740 18.6730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.6690 4.3370 25.1920 F 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 1 6 1 0\\n 1 18 1 0\\n 2 3 1 0\\n 6 5 2 0\\n 6 7 1 0\\n 3 4 2 0\\n 4 5 1 0\\n 7 8 2 0\\n 7 9 1 0\\n 9 10 1 0\\n 10 11 1 0\\n 11 12 1 0\\n 12 13 2 0\\n 12 17 1 0\\n 13 14 1 0\\n 17 16 2 0\\n 14 15 2 0\\n 15 16 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":244.1,\"logp\":2.19,\"tpsa\":41.99,\"ha\":18,\"hacc\":2,\"hdon\":1,\"rots\":4,\"rings\":2,\"velec\":92},{\"id\":19566,\"smiles\":\"O=C(Nc1ccccc1)Nc1cccnc1\",\"cmpd_id\":118,\"prot_id\":19597,\"protein_code\":\"Mpro-x0434_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0434_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 9.0980 0.7170 20.8630 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.5440 -0.2000 21.3730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.1810 -0.9260 22.4450 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.4660 -0.4470 22.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.5000 0.3870 23.9490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.7040 0.9000 24.3650 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.8650 0.5840 23.6730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.8230 -0.2500 22.5690 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.6120 -0.7630 22.1470 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.2370 -0.6260 20.9410 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5590 0.0580 19.8740 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3530 0.6830 20.1520 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.7260 1.3390 19.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3210 1.3050 17.8490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4720 0.7100 17.6440 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1030 0.0840 18.6020 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 10 1 0\\n 3 4 1 0\\n 10 11 1 0\\n 4 5 2 0\\n 4 9 1 0\\n 5 6 1 0\\n 9 8 2 0\\n 6 7 2 0\\n 7 8 1 0\\n 11 12 2 0\\n 11 16 1 0\\n 12 13 1 0\\n 16 15 2 0\\n 13 14 2 0\\n 14 15 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":213.09,\"logp\":2.73,\"tpsa\":54.02,\"ha\":16,\"hacc\":2,\"hdon\":2,\"rots\":2,\"rings\":2,\"velec\":80},{\"id\":19570,\"smiles\":\"O=C(NCCc1ccncc1)NC1CCCCC1\",\"cmpd_id\":265,\"prot_id\":19601,\"protein_code\":\"Mpro-x0540_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0540_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 18 19 0 0 0 0 0 0 0 0999 V2000\\n 2.8110 1.4890 24.2040 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.8500 2.3280 23.3540 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.9960 2.4620 22.4700 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.1310 1.5700 22.5580 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.8090 0.3310 21.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.2400 0.4410 20.2650 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3130 -0.3290 19.8130 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.7000 -0.2210 18.4840 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.0640 0.5830 17.6620 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0270 1.3200 18.0640 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.5710 1.2890 19.3780 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.7700 3.2700 23.1340 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.5690 3.3120 23.9420 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.4560 4.7540 24.4430 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -0.8680 5.0070 25.1450 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -2.0330 4.6860 24.2190 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -1.9740 3.2520 23.7090 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -0.6190 2.8970 23.0880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 12 1 0\\n 3 4 1 0\\n 13 12 1 0\\n 4 5 1 0\\n 5 6 1 0\\n 6 7 2 0\\n 6 11 1 0\\n 7 8 1 0\\n 11 10 2 0\\n 8 9 2 0\\n 9 10 1 0\\n 13 14 1 0\\n 13 18 1 0\\n 14 15 1 0\\n 18 17 1 0\\n 15 16 1 0\\n 16 17 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":247.17,\"logp\":2.26,\"tpsa\":54.02,\"ha\":18,\"hacc\":2,\"hdon\":2,\"rots\":4,\"rings\":2,\"velec\":98},{\"id\":19572,\"smiles\":\"O=C(CC1CCCCC1)Nc1cccnc1\",\"cmpd_id\":510,\"prot_id\":19603,\"protein_code\":\"Mpro-x0678_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0678_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 9.3680 1.1120 21.0320 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.8120 0.3220 21.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.3520 -0.1440 23.0660 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.8670 -0.0690 23.1260 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.5080 -1.0370 22.1340 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7630 -1.7020 22.6880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.5520 -0.8480 23.6720 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7110 -0.1420 24.7310 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2210 -0.3910 24.5640 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5600 -0.2470 21.3550 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9510 0.1800 20.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7070 0.7820 20.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0950 1.2170 19.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7610 1.0320 17.9010 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9560 0.4630 17.8400 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5800 0.0350 18.9160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 10 1 0\\n 4 3 1 0\\n 10 11 1 0\\n 4 5 1 0\\n 4 9 1 0\\n 5 6 1 0\\n 9 8 1 0\\n 6 7 1 0\\n 7 8 1 0\\n 11 12 2 0\\n 11 16 1 0\\n 12 13 1 0\\n 16 15 2 0\\n 13 14 2 0\\n 14 15 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":218.14,\"logp\":2.99,\"tpsa\":41.99,\"ha\":16,\"hacc\":2,\"hdon\":1,\"rots\":3,\"rings\":2,\"velec\":86},{\"id\":19593,\"smiles\":\"NC(=O)[C@H]1CCC[C@H]1c1ccsc1\",\"cmpd_id\":1600,\"prot_id\":19624,\"protein_code\":\"Mpro-x0874_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0874_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 13 14 0 0 0 0 0 0 0 0999 V2000\\n 10.1460 3.1660 22.2570 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.3600 1.9240 22.2570 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.0330 1.4150 21.2050 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.9730 1.2720 23.6270 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 7.6480 1.1740 23.7750 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.2650 -0.3390 23.3690 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.6370 -1.0300 23.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.5540 -0.2880 23.7200 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 10.9830 -0.3720 23.1290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.9840 0.5570 23.5040 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.2420 0.3470 22.8880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.0580 -1.0540 21.8550 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.3680 -1.3720 22.2140 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 1 0\\n 2 3 2 0\\n 4 2 1 6\\n 4 5 1 0\\n 4 8 1 0\\n 5 6 1 0\\n 8 7 1 0\\n 8 9 1 6\\n 6 7 1 0\\n 9 10 1 0\\n 9 13 2 0\\n 10 11 2 0\\n 13 12 1 0\\n 11 12 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":195.07,\"logp\":2.12,\"tpsa\":43.09,\"ha\":13,\"hacc\":2,\"hdon\":1,\"rots\":2,\"rings\":2,\"velec\":70},{\"id\":19595,\"smiles\":\"NS(=O)(=O)c1ccc(Br)cc1\",\"cmpd_id\":1602,\"prot_id\":19626,\"protein_code\":\"Mpro-x0946_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0946_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 11 11 0 0 0 0 0 0 0 0999 V2000\\n 9.3080 5.1830 22.9770 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.4100 1.1440 23.1630 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.1390 5.2580 25.2850 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.1670 1.2110 23.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.5080 6.2050 23.4890 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.6190 2.4830 24.0520 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2890 3.6710 23.6820 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.5380 3.5400 23.0570 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.1040 2.2930 22.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.2180 -0.6070 22.7190 Br 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.6210 5.1940 23.9610 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 11 1 1 0\\n 11 3 2 0\\n 11 5 2 0\\n 11 7 1 0\\n 2 4 2 0\\n 2 9 1 0\\n 2 10 1 0\\n 4 6 1 0\\n 9 8 2 0\\n 6 7 2 0\\n 7 8 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":234.93,\"logp\":1.1,\"tpsa\":60.16,\"ha\":11,\"hacc\":2,\"hdon\":1,\"rots\":1,\"rings\":1,\"velec\":60},{\"id\":19596,\"smiles\":\"CC(O)N[C@@H](CC1CCC(O)[C@@H](O)C1)C(O)NCCCBr\",\"cmpd_id\":1677,\"prot_id\":19627,\"protein_code\":\"Mpro-x0967_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0967_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 21 21 0 0 0 0 0 0 0 0999 V2000\\n 7.6060 4.9760 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7.4030 -3.2880 23.0080 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.1900 -2.9690 22.1680 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.4270 -1.2720 21.0040 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.6420 -1.5790 21.8470 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3230 -3.1290 19.7110 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9420 -2.6190 18.4390 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.3230 -0.1070 24.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 10 1 0\\n 1 11 1 0\\n 1 14 1 0\\n 10 9 1 0\\n 11 12 1 0\\n 14 13 1 0\\n 2 4 1 0\\n 4 6 2 0\\n 4 17 1 0\\n 3 15 2 0\\n 15 5 1 0\\n 15 16 1 0\\n 6 7 1 0\\n 17 9 2 0\\n 5 12 1 0\\n 5 13 1 0\\n 7 8 2 0\\n 8 9 1 0\\nM 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0\\n 8.8450 -4.7740 25.3330 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.4720 -4.6330 25.1450 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.3710 -3.0240 23.2040 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8290 -3.3520 21.7990 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4370 -5.3580 21.8110 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.9280 -4.9950 23.1850 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.2820 -3.8720 19.8820 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.8950 -2.7700 19.0730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 1 0\\n 1 3 1 0\\n 1 6 2 0\\n 2 4 2 0\\n 2 12 1 0\\n 4 7 1 0\\n 12 11 2 0\\n 12 5 1 0\\n 7 10 2 0\\n 5 13 1 0\\n 5 16 1 0\\n 13 14 1 0\\n 16 15 1 0\\n 10 11 1 0\\n 8 14 1 0\\n 8 15 1 0\\n 8 17 1 0\\n 17 9 2 0\\n 17 18 1 0\\nM CHG 2 1 1 3 -1\\nM 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7.6980 -1.7790 21.5700 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.2760 -2.0730 24.8290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.1150 -1.2700 25.6850 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.7430 -1.5490 26.8490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.4280 -0.3760 27.2440 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.1660 0.5650 26.2750 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.9470 -3.3310 18.3030 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 7 1 0\\n 1 11 1 0\\n 2 4 1 0\\n 3 4 1 0\\n 5 9 1 0\\n 5 10 1 0\\n 5 12 1 0\\n 6 12 1 0\\n 7 9 1 0\\n 8 13 1 0\\n 8 16 1 0\\n 10 11 1 0\\n 12 13 1 0\\n 13 14 1 0\\n 14 15 1 0\\n 15 16 1 0\\n 2 17 1 0\\nM 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0\\n 9.5160 -3.5370 23.9410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.0890 -2.0350 24.3410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.7730 -0.8250 24.2880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.9720 -0.7170 24.9590 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.5030 -1.7790 25.6790 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.8380 -2.9820 25.7530 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.6270 -3.0980 25.0750 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.5710 -4.4710 24.9750 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 6 1 0\\n 1 10 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 6 7 1 0\\n 10 9 1 0\\n 5 11 2 0\\n 5 12 1 0\\n 9 11 1 1\\n 11 18 1 0\\n 12 13 2 0\\n 12 17 1 0\\n 7 8 1 0\\n 8 9 1 0\\n 18 17 1 0\\n 13 14 1 0\\n 17 16 2 0\\n 14 15 2 0\\n 15 16 1 0\\nM 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25.7990 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.3030 -6.2390 26.2280 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.4160 -3.1050 25.7700 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4560 -5.0580 21.7710 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.0410 -4.5740 26.7940 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.7940 -1.7810 25.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7200 -4.8320 19.6520 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.1220 -1.4110 25.9620 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.0810 -2.3960 25.9860 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.7380 -3.7370 25.9060 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.6260 -5.2830 23.3380 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3340 -5.9070 22.1680 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.4190 -4.9090 22.8650 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.7400 -4.3120 24.0720 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5040 -4.5070 20.5360 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5170 -3.4210 20.2740 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.0260 -5.3660 25.7200 F 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3810 -2.0320 26.0890 F 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.9710 -5.0060 25.9480 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 12 1 0\\n 1 15 1 0\\n 1 20 1 0\\n 12 13 1 0\\n 15 14 1 0\\n 20 3 2 0\\n 20 6 2 0\\n 20 11 1 0\\n 2 4 2 0\\n 2 11 1 0\\n 2 18 1 0\\n 4 7 1 0\\n 11 10 2 0\\n 7 9 2 0\\n 5 13 1 0\\n 5 14 1 0\\n 5 16 1 0\\n 16 8 2 0\\n 16 17 1 0\\n 9 10 1 0\\n 10 19 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":304.07,\"logp\":0.82,\"tpsa\":57.69,\"ha\":20,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":110},{\"id\":19584,\"smiles\":\"CC(=O)N1CCO[C@@H](c2ccc(F)cc2)C1\",\"cmpd_id\":1639,\"prot_id\":19615,\"protein_code\":\"Mpro-x0759_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0759_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 5.7440 -4.2770 19.7180 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5250 -3.3670 19.9670 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1700 -2.6060 18.8400 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.8450 -3.0150 21.2320 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.2900 -3.7160 22.3990 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.3990 -4.3160 23.2290 C 0 0 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END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":251.06,\"logp\":1.35,\"tpsa\":54.45,\"ha\":17,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":90},{\"id\":19618,\"smiles\":\"CC(=O)N1CCN(Cc2ccc(Cl)s2)CC1\",\"cmpd_id\":1650,\"prot_id\":19649,\"protein_code\":\"Mpro-x1334_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1334_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 6.7810 -2.6860 20.9580 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.0570 -2.5030 18.5100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7140 -4.1330 19.6030 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.6550 -5.9720 28.4680 Cl 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4520 -3.1600 19.7370 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.3740 -2.5770 23.3390 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3420 -3.3290 22.1930 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5500 -3.7410 22.9990 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.5370 -2.9770 24.1520 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.2380 -4.0630 25.1400 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 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V2000\\n 7.3560 -2.4110 23.7740 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.9400 -5.0910 29.1570 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.5060 -0.9650 25.4250 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9560 -4.7170 28.1060 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1010 -3.3130 21.1290 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.0720 -1.3640 25.6030 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.1050 -5.4670 27.9270 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6930 -4.2680 19.6380 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.0400 -5.1280 26.9640 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.8560 -4.0200 26.1420 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.9100 -3.7120 25.1130 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.6950 -3.2580 26.3300 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.7580 -3.6110 27.2920 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7750 -1.5240 22.6780 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.1670 -2.3720 21.4950 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6410 -4.1280 22.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.2070 -3.2410 23.3880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5820 -3.4630 19.8890 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1600 -2.6220 18.7830 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.3870 -1.8460 25.3120 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.7690 -3.2940 18.2800 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 14 1 0\\n 1 17 1 0\\n 1 20 1 0\\n 2 4 1 0\\n 20 3 1 0\\n 4 7 1 0\\n 4 13 1 0\\n 5 15 1 0\\n 5 16 1 0\\n 5 18 1 0\\n 6 20 1 0\\n 7 9 1 0\\n 8 18 1 0\\n 9 10 1 0\\n 10 11 1 0\\n 10 12 1 0\\n 12 13 1 0\\n 12 20 1 0\\n 14 15 1 0\\n 16 17 1 0\\n 18 19 1 0\\n 19 21 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":338.17,\"logp\":2.34,\"tpsa\":67.17,\"ha\":21,\"hacc\":6,\"hdon\":4,\"rots\":4,\"rings\":2,\"velec\":126},{\"id\":19620,\"smiles\":\"COC1CCCC2SC(NC(O)CS)NC12\",\"cmpd_id\":1669,\"prot_id\":19651,\"protein_code\":\"Mpro-x1348_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1348_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 7.1240 -3.7790 21.3000 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.6910 -4.6610 27.6530 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5330 -4.7400 26.2360 O 0 0 0 0 0 0 0 0 0 0 0 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7.6470 -3.3270 22.0030 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6820 -2.1940 26.2560 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3010 -0.8940 26.8970 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9590 -0.5420 28.0720 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6650 0.6490 28.7160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7200 1.5030 28.1940 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0670 1.1700 27.0280 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3540 -0.0190 26.3760 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 7 1 0\\n 1 11 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 7 8 1 0\\n 11 10 1 0\\n 9 5 1 0\\n 5 12 1 0\\n 9 8 1 0\\n 9 10 1 0\\n 12 6 2 0\\n 12 13 1 0\\n 13 14 2 0\\n 13 18 1 0\\n 14 15 1 0\\n 18 17 2 0\\n 15 16 2 0\\n 16 17 1 0\\nM 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END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":265.08,\"logp\":1.66,\"tpsa\":54.45,\"ha\":18,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":96},{\"id\":19624,\"smiles\":\"CC(=O)N(c1ccc(F)cc1)[C@@H]1C=CS(=O)(=O)C1\",\"cmpd_id\":1655,\"prot_id\":19655,\"protein_code\":\"Mpro-x1375_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1375_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 18 19 0 0 0 0 0 0 0 0999 V2000\\n 5.8540 -4.7140 20.1300 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6340 -4.3200 20.9880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.9340 -3.6510 20.5950 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3730 -4.4760 22.3330 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.4450 -4.5020 23.2870 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.9100 -3.3190 23.8570 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.9360 -3.3560 24.7880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.4700 -4.5690 25.1250 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.0380 -5.7480 24.5880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.0090 -5.7160 23.6620 C 0 0 0 0 0 0 0 0 0 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END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":269.05,\"logp\":1.49,\"tpsa\":54.45,\"ha\":18,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":96},{\"id\":19625,\"smiles\":\"CC(=O)N1CCC(C(=O)N2CCCCC2)CC1\",\"cmpd_id\":1656,\"prot_id\":19656,\"protein_code\":\"Mpro-x1380_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1380_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 17 18 0 0 0 0 0 0 0 0999 V2000\\n 6.8400 -4.2570 21.4200 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9230 -3.0210 19.2920 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.5540 -4.9060 19.6780 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3840 -4.1370 20.1500 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3730 -3.4390 26.7260 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.7480 -2.7350 25.3300 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7590 -3.3480 22.1200 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.0740 -2.7450 23.3300 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5410 -3.8480 24.2530 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6320 -4.7770 23.4650 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3720 -5.3490 22.2810 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.8320 -3.2960 25.4700 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7680 -3.7900 27.0160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8490 -5.0060 27.9110 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1280 -4.7330 29.2160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6870 -4.3460 28.9290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.5910 -3.1910 27.9460 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 7 1 0\\n 1 11 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 7 8 1 0\\n 11 10 1 0\\n 5 12 1 0\\n 5 13 1 0\\n 5 17 1 0\\n 9 12 1 0\\n 12 6 2 0\\n 13 14 1 0\\n 17 16 1 0\\n 8 9 1 0\\n 9 10 1 0\\n 14 15 1 0\\n 15 16 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":238.17,\"logp\":1.26,\"tpsa\":40.62,\"ha\":17,\"hacc\":2,\"hdon\":0,\"rots\":1,\"rings\":2,\"velec\":96},{\"id\":19626,\"smiles\":\"CC(=O)N[C@H](C)c1cccc(Cl)c1\",\"cmpd_id\":1635,\"prot_id\":19657,\"protein_code\":\"Mpro-x1382_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1382_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 13 13 0 0 0 0 0 0 0 0999 V2000\\n 13.8010 -1.8510 21.3570 Cl 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7170 -1.2340 23.5700 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.8850 -2.0090 22.9650 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 8.5350 -2.4800 21.6120 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.1830 -1.7020 20.5790 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.1140 -0.4700 20.6430 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8460 -2.3760 19.2470 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.2140 -1.2700 22.9860 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.4290 -0.1230 23.7410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.6680 0.4950 23.7420 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7160 -0.0250 23.0200 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.5030 -1.1670 22.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2770 -1.7870 22.2700 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 12 1 0\\n 12 11 1 0\\n 12 13 2 0\\n 3 2 1 6\\n 3 4 1 0\\n 3 8 1 0\\n 4 5 1 0\\n 8 9 2 0\\n 8 13 1 0\\n 5 6 2 0\\n 5 7 1 0\\n 9 10 1 0\\n 10 11 2 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":197.06,\"logp\":2.54,\"tpsa\":29.1,\"ha\":13,\"hacc\":1,\"hdon\":1,\"rots\":2,\"rings\":1,\"velec\":70},{\"id\":19627,\"smiles\":\"CC(=O)Nc1cccc(N2CCCC2=O)c1\",\"cmpd_id\":1657,\"prot_id\":19658,\"protein_code\":\"Mpro-x1384_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1384_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 6.6430 -3.6380 21.8380 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.2370 -3.2670 20.1310 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.0160 -4.0360 19.6800 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.8420 -3.6930 20.5100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.5830 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9.2370 -6.2330 26.2380 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.4450 -5.4640 27.1100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5180 -3.7170 23.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3300 -3.2370 22.2400 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5240 -6.0480 28.6320 Br 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.3710 -3.8200 26.6380 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 6 1 0\\n 1 14 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 6 7 1 0\\n 14 13 1 0\\n 5 7 1 0\\n 5 8 1 0\\n 5 13 1 0\\n 8 9 1 0\\n 9 10 2 0\\n 9 16 1 0\\n 10 11 1 0\\n 16 12 1 0\\n 11 12 2 0\\n 12 15 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":302.01,\"logp\":2.17,\"tpsa\":23.55,\"ha\":16,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":88},{\"id\":19629,\"smiles\":\"CC(=O)N1CCN(Cc2ccsc2)CC1\",\"cmpd_id\":1659,\"prot_id\":19660,\"protein_code\":\"Mpro-x1386_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1386_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 15 16 0 0 0 0 0 0 0 0999 V2000\\n 6.9480 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0\\n 8.7780 -3.2480 23.4500 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.3260 -2.3580 22.3390 C 0 0 2 0 0 0 0 0 0 0 0 0\\n 10.2900 -1.2970 22.8290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.5740 -1.2050 22.3080 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.4550 -0.2370 22.7590 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.0650 0.6580 23.7290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.7960 0.5850 24.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.9130 -0.3860 23.8080 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.2160 -1.7150 21.5120 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 4 1 0\\n 4 5 1 0\\n 4 19 1 0\\n 5 6 1 0\\n 19 12 1 0\\n 6 7 1 0\\n 6 11 2 0\\n 7 8 2 0\\n 11 10 1 0\\n 11 12 1 0\\n 8 9 1 0\\n 9 10 2 0\\n 12 13 1 1\\n 13 14 2 0\\n 13 18 1 0\\n 14 15 1 0\\n 18 17 2 0\\n 15 16 2 0\\n 16 17 1 0\\nM 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4.6270 -1.9750 26.9090 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.2720 -4.9520 23.1120 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3120 -5.3940 22.1070 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.4140 -3.2930 22.1010 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4660 -2.6850 23.1100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3480 -4.1560 19.9800 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9020 -3.0090 19.1710 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.5300 -3.3680 18.4470 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 9 1 0\\n 1 12 1 0\\n 1 15 1 0\\n 2 3 1 0\\n 3 4 1 0\\n 4 7 1 0\\n 4 11 1 0\\n 5 13 1 0\\n 5 14 1 0\\n 5 16 1 0\\n 6 16 1 0\\n 7 8 1 0\\n 8 9 1 0\\n 9 10 1 0\\n 10 11 1 0\\n 12 13 1 0\\n 14 15 1 0\\n 16 17 1 0\\n 17 18 1 0\\nM 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5.8320 -5.0030 23.4840 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4970 -5.5030 22.2260 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8220 -3.4540 22.0400 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.2160 -2.9230 23.3180 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4010 -4.2150 20.1260 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9500 -3.0830 19.3000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 8 1 0\\n 1 9 1 0\\n 4 2 1 0\\n 4 7 1 0\\n 9 3 2 0\\n 10 9 1 0\\n 5 12 1 0\\n 5 13 1 0\\n 5 15 1 0\\n 12 11 1 0\\n 13 14 1 0\\n 15 6 2 0\\n 15 16 1 0\\n 10 11 1 0\\n 10 14 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":226.17,\"logp\":1.11,\"tpsa\":40.62,\"ha\":16,\"hacc\":2,\"hdon\":0,\"rots\":2,\"rings\":1,\"velec\":92},{\"id\":19636,\"smiles\":\"CC(=O)Nc1cccnc1Cl\",\"cmpd_id\":1666,\"prot_id\":19667,\"protein_code\":\"Mpro-x1478_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1478_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 11 11 0 0 0 0 0 0 0 0999 V2000\\n 7.3520 -3.1040 21.3910 N 0 0 0 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12 17 1 0\\n 13 14 1 0\\n 17 16 2 0\\n 14 15 2 0\\n 15 16 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":244.1,\"logp\":2.19,\"tpsa\":41.99,\"ha\":18,\"hacc\":2,\"hdon\":1,\"rots\":4,\"rings\":2,\"velec\":92},{\"id\":19566,\"smiles\":\"O=C(Nc1ccccc1)Nc1cccnc1\",\"cmpd_id\":118,\"prot_id\":19597,\"protein_code\":\"Mpro-x0434_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0434_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 9.0980 0.7170 20.8630 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.5440 -0.2000 21.3730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.1810 -0.9260 22.4450 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.4660 -0.4470 22.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.5000 0.3870 23.9490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.7040 0.9000 24.3650 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.8650 0.5840 23.6730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.8230 -0.2500 22.5690 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.6120 -0.7630 22.1470 C 0 0 0 0 0 0 0 0 0 0 0 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3 4 1 0\\n 13 12 1 0\\n 4 5 1 0\\n 5 6 1 0\\n 6 7 2 0\\n 6 11 1 0\\n 7 8 1 0\\n 11 10 2 0\\n 8 9 2 0\\n 9 10 1 0\\n 13 14 1 0\\n 13 18 1 0\\n 14 15 1 0\\n 18 17 1 0\\n 15 16 1 0\\n 16 17 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":247.17,\"logp\":2.26,\"tpsa\":54.02,\"ha\":18,\"hacc\":2,\"hdon\":2,\"rots\":4,\"rings\":2,\"velec\":98},{\"id\":19572,\"smiles\":\"O=C(CC1CCCCC1)Nc1cccnc1\",\"cmpd_id\":510,\"prot_id\":19603,\"protein_code\":\"Mpro-x0678_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0678_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 9.3680 1.1120 21.0320 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.8120 0.3220 21.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.3520 -0.1440 23.0660 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.8670 -0.0690 23.1260 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.5080 -1.0370 22.1340 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7630 -1.7020 22.6880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.5520 -0.8480 23.6720 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7110 -0.1420 24.7310 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2210 -0.3910 24.5640 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5600 -0.2470 21.3550 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9510 0.1800 20.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7070 0.7820 20.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0950 1.2170 19.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7610 1.0320 17.9010 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9560 0.4630 17.8400 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5800 0.0350 18.9160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 10 1 0\\n 4 3 1 0\\n 10 11 1 0\\n 4 5 1 0\\n 4 9 1 0\\n 5 6 1 0\\n 9 8 1 0\\n 6 7 1 0\\n 7 8 1 0\\n 11 12 2 0\\n 11 16 1 0\\n 12 13 1 0\\n 16 15 2 0\\n 13 14 2 0\\n 14 15 1 0\\nM 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13.2420 0.3470 22.8880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.0580 -1.0540 21.8550 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.3680 -1.3720 22.2140 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 1 0\\n 2 3 2 0\\n 4 2 1 6\\n 4 5 1 0\\n 4 8 1 0\\n 5 6 1 0\\n 8 7 1 0\\n 8 9 1 6\\n 6 7 1 0\\n 9 10 1 0\\n 9 13 2 0\\n 10 11 2 0\\n 13 12 1 0\\n 11 12 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":195.07,\"logp\":2.12,\"tpsa\":43.09,\"ha\":13,\"hacc\":2,\"hdon\":1,\"rots\":2,\"rings\":2,\"velec\":70},{\"id\":19595,\"smiles\":\"NS(=O)(=O)c1ccc(Br)cc1\",\"cmpd_id\":1602,\"prot_id\":19626,\"protein_code\":\"Mpro-x0946_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0946_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 11 11 0 0 0 0 0 0 0 0999 V2000\\n 9.3080 5.1830 22.9770 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.4100 1.1440 23.1630 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.1390 5.2580 25.2850 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.1670 1.2110 23.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.5080 6.2050 23.4890 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.6190 2.4830 24.0520 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2890 3.6710 23.6820 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.5380 3.5400 23.0570 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.1040 2.2930 22.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.2180 -0.6070 22.7190 Br 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.6210 5.1940 23.9610 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 11 1 1 0\\n 11 3 2 0\\n 11 5 2 0\\n 11 7 1 0\\n 2 4 2 0\\n 2 9 1 0\\n 2 10 1 0\\n 4 6 1 0\\n 9 8 2 0\\n 6 7 2 0\\n 7 8 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":234.93,\"logp\":1.1,\"tpsa\":60.16,\"ha\":11,\"hacc\":2,\"hdon\":1,\"rots\":1,\"rings\":1,\"velec\":60},{\"id\":19596,\"smiles\":\"CC(O)N[C@@H](CC1CCC(O)[C@@H](O)C1)C(O)NCCCBr\",\"cmpd_id\":1677,\"prot_id\":19627,\"protein_code\":\"Mpro-x0967_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0967_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 21 21 0 0 0 0 0 0 0 0999 V2000\\n 7.6060 4.9760 22.5440 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8910 2.5950 22.4210 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.2020 3.3840 23.6380 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1770 3.5960 22.9270 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.0050 -0.8400 22.6010 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6230 0.7690 16.9070 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7690 1.2240 22.8970 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 9.7730 1.0210 21.6000 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4320 0.5800 22.4950 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.1830 0.6200 21.0070 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.2950 1.5290 20.4500 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0870 1.5870 19.0820 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 5.7810 0.7250 18.2510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6730 -0.1810 18.7840 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.8660 -0.2300 20.1510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.9490 0.4560 22.3170 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.8930 -1.7230 21.8760 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2630 -1.5820 22.3740 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.3680 -1.6290 22.8340 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 14.0890 -1.9060 23.6670 Br 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.0840 3.9130 19.1060 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 2 4 1 0\\n 2 7 1 0\\n 3 4 1 0\\n 5 16 1 0\\n 5 17 1 0\\n 6 13 1 0\\n 7 9 1 6\\n 7 16 1 0\\n 8 16 1 0\\n 9 10 1 0\\n 10 11 1 0\\n 10 15 1 0\\n 11 12 1 0\\n 12 13 1 0\\n 13 14 1 0\\n 14 15 1 0\\n 17 18 1 0\\n 18 19 1 0\\n 19 20 1 0\\n 12 21 1 1\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":368.13,\"logp\":-0.11,\"tpsa\":104.98,\"ha\":21,\"hacc\":6,\"hdon\":6,\"rots\":9,\"rings\":1,\"velec\":126},{\"id\":19599,\"smiles\":\"CCC(=N)N\",\"cmpd_id\":1648,\"prot_id\":19630,\"protein_code\":\"Mpro-x0991_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0991_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 5 4 0 0 0 0 0 0 0 0999 V2000\\n 10.0700 -5.6780 25.1370 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.6260 -3.4430 23.3890 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.0170 -4.6810 24.0470 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.3850 -4.9140 26.4770 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.9040 -5.1280 25.2100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 5 2 0\\n 5 3 1 0\\n 5 4 1 0\\n 2 3 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":72.07,\"logp\":0.33,\"tpsa\":49.87,\"ha\":5,\"hacc\":1,\"hdon\":2,\"rots\":1,\"rings\":0,\"velec\":30},{\"id\":19600,\"smiles\":\"Nc1cncnc1\",\"cmpd_id\":1604,\"prot_id\":19631,\"protein_code\":\"Mpro-x0995_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0995_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 7 7 0 0 0 0 0 0 0 0999 V2000\\n 3.6530 2.1240 19.5490 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.6220 1.2870 19.1480 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0620 0.2090 19.9580 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.9900 -0.6660 19.5440 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5100 -0.4470 18.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.1770 0.5510 17.4490 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.2370 1.4080 17.8730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 1 0\\n 2 3 2 0\\n 2 7 1 0\\n 3 4 1 0\\n 7 6 2 0\\n 4 5 2 0\\n 5 6 1 0\\nM 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-1.7590 22.5970 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.2210 -2.8070 25.3600 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.9680 -4.2410 25.8320 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2 1 1 0\\n 2 3 1 0\\n 2 13 1 0\\n 3 4 1 0\\n 13 12 1 0\\n 4 5 1 0\\n 5 6 1 0\\n 5 12 1 0\\n 6 7 1 0\\n 7 8 1 0\\n 7 11 2 0\\n 8 9 2 0\\n 11 10 1 0\\n 9 10 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":197.09,\"logp\":1.7,\"tpsa\":23.47,\"ha\":13,\"hacc\":3,\"hdon\":1,\"rots\":2,\"rings\":2,\"velec\":72},{\"id\":19561,\"smiles\":\"Cc1nnc(CN2CCC=C(F)C2)s1\",\"cmpd_id\":531,\"prot_id\":19592,\"protein_code\":\"Mpro-x0395_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0395_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 14 15 0 0 0 0 0 0 0 0999 V2000\\n 9.2780 -5.3640 26.3070 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.0350 -3.9880 25.6680 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.4630 -2.9130 26.3150 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.3750 -1.7380 25.4200 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.8980 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-3.5850 19.7570 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5070 -3.4030 21.8930 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6450 -4.4230 22.5100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4200 -5.6060 23.0980 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.5560 -5.8040 21.8470 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 1 0\\n 2 3 1 0\\n 2 10 1 0\\n 3 4 1 0\\n 10 11 2 0\\n 10 12 1 0\\n 4 5 1 0\\n 4 9 2 0\\n 5 6 2 0\\n 9 8 1 0\\n 6 7 1 0\\n 6 8 1 0\\n 13 12 1 0\\n 13 14 1 0\\n 13 15 1 0\\n 14 15 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":209.12,\"logp\":1.29,\"tpsa\":58.37,\"ha\":15,\"hacc\":3,\"hdon\":1,\"rots\":3,\"rings\":2,\"velec\":82},{\"id\":19565,\"smiles\":\"O=C(NCCc1ccncc1)c1ccccc1F\",\"cmpd_id\":115,\"prot_id\":19596,\"protein_code\":\"Mpro-x0426_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0426_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 18 19 0 0 0 0 0 0 0 0999 V2000\\n 1.3870 3.8480 25.2000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.3850 4.5570 25.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -0.9210 4.0880 25.8840 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -1.2350 2.8940 25.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -0.2420 2.1840 24.5920 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.0720 2.6500 24.5640 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.1310 1.8350 23.8240 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.0030 0.6550 23.7710 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.2700 2.4890 23.1870 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.2810 1.7320 22.4490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.7890 1.6550 21.0030 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.7920 1.1780 19.9490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.8050 0.2570 20.2200 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6540 -0.1130 19.1760 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5180 0.3850 17.9540 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.5640 1.2490 17.6960 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.6800 1.6740 18.6730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.6690 4.3370 25.1920 F 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 1 6 1 0\\n 1 18 1 0\\n 2 3 1 0\\n 6 5 2 0\\n 6 7 1 0\\n 3 4 2 0\\n 4 5 1 0\\n 7 8 2 0\\n 7 9 1 0\\n 9 10 1 0\\n 10 11 1 0\\n 11 12 1 0\\n 12 13 2 0\\n 12 17 1 0\\n 13 14 1 0\\n 17 16 2 0\\n 14 15 2 0\\n 15 16 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":244.1,\"logp\":2.19,\"tpsa\":41.99,\"ha\":18,\"hacc\":2,\"hdon\":1,\"rots\":4,\"rings\":2,\"velec\":92},{\"id\":19566,\"smiles\":\"O=C(Nc1ccccc1)Nc1cccnc1\",\"cmpd_id\":118,\"prot_id\":19597,\"protein_code\":\"Mpro-x0434_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0434_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 9.0980 0.7170 20.8630 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.5440 -0.2000 21.3730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.1810 -0.9260 22.4450 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.4660 -0.4470 22.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.5000 0.3870 23.9490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.7040 0.9000 24.3650 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.8650 0.5840 23.6730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.8230 -0.2500 22.5690 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.6120 -0.7630 22.1470 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.2370 -0.6260 20.9410 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5590 0.0580 19.8740 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3530 0.6830 20.1520 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.7260 1.3390 19.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3210 1.3050 17.8490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4720 0.7100 17.6440 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1030 0.0840 18.6020 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 10 1 0\\n 3 4 1 0\\n 10 11 1 0\\n 4 5 2 0\\n 4 9 1 0\\n 5 6 1 0\\n 9 8 2 0\\n 6 7 2 0\\n 7 8 1 0\\n 11 12 2 0\\n 11 16 1 0\\n 12 13 1 0\\n 16 15 2 0\\n 13 14 2 0\\n 14 15 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":213.09,\"logp\":2.73,\"tpsa\":54.02,\"ha\":16,\"hacc\":2,\"hdon\":2,\"rots\":2,\"rings\":2,\"velec\":80},{\"id\":19570,\"smiles\":\"O=C(NCCc1ccncc1)NC1CCCCC1\",\"cmpd_id\":265,\"prot_id\":19601,\"protein_code\":\"Mpro-x0540_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0540_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 18 19 0 0 0 0 0 0 0 0999 V2000\\n 2.8110 1.4890 24.2040 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.8500 2.3280 23.3540 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.9960 2.4620 22.4700 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.1310 1.5700 22.5580 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.8090 0.3310 21.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.2400 0.4410 20.2650 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3130 -0.3290 19.8130 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.7000 -0.2210 18.4840 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.0640 0.5830 17.6620 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0270 1.3200 18.0640 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.5710 1.2890 19.3780 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.7700 3.2700 23.1340 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.5690 3.3120 23.9420 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.4560 4.7540 24.4430 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -0.8680 5.0070 25.1450 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -2.0330 4.6860 24.2190 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -1.9740 3.2520 23.7090 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -0.6190 2.8970 23.0880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 12 1 0\\n 3 4 1 0\\n 13 12 1 0\\n 4 5 1 0\\n 5 6 1 0\\n 6 7 2 0\\n 6 11 1 0\\n 7 8 1 0\\n 11 10 2 0\\n 8 9 2 0\\n 9 10 1 0\\n 13 14 1 0\\n 13 18 1 0\\n 14 15 1 0\\n 18 17 1 0\\n 15 16 1 0\\n 16 17 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":247.17,\"logp\":2.26,\"tpsa\":54.02,\"ha\":18,\"hacc\":2,\"hdon\":2,\"rots\":4,\"rings\":2,\"velec\":98},{\"id\":19572,\"smiles\":\"O=C(CC1CCCCC1)Nc1cccnc1\",\"cmpd_id\":510,\"prot_id\":19603,\"protein_code\":\"Mpro-x0678_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0678_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 9.3680 1.1120 21.0320 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.8120 0.3220 21.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.3520 -0.1440 23.0660 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.8670 -0.0690 23.1260 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.5080 -1.0370 22.1340 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7630 -1.7020 22.6880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.5520 -0.8480 23.6720 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7110 -0.1420 24.7310 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2210 -0.3910 24.5640 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5600 -0.2470 21.3550 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9510 0.1800 20.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7070 0.7820 20.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0950 1.2170 19.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7610 1.0320 17.9010 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9560 0.4630 17.8400 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5800 0.0350 18.9160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 10 1 0\\n 4 3 1 0\\n 10 11 1 0\\n 4 5 1 0\\n 4 9 1 0\\n 5 6 1 0\\n 9 8 1 0\\n 6 7 1 0\\n 7 8 1 0\\n 11 12 2 0\\n 11 16 1 0\\n 12 13 1 0\\n 16 15 2 0\\n 13 14 2 0\\n 14 15 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":218.14,\"logp\":2.99,\"tpsa\":41.99,\"ha\":16,\"hacc\":2,\"hdon\":1,\"rots\":3,\"rings\":2,\"velec\":86},{\"id\":19593,\"smiles\":\"NC(=O)[C@H]1CCC[C@H]1c1ccsc1\",\"cmpd_id\":1600,\"prot_id\":19624,\"protein_code\":\"Mpro-x0874_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0874_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 13 14 0 0 0 0 0 0 0 0999 V2000\\n 10.1460 3.1660 22.2570 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.3600 1.9240 22.2570 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.0330 1.4150 21.2050 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.9730 1.2720 23.6270 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 7.6480 1.1740 23.7750 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.2650 -0.3390 23.3690 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.6370 -1.0300 23.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.5540 -0.2880 23.7200 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 10.9830 -0.3720 23.1290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.9840 0.5570 23.5040 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.2420 0.3470 22.8880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.0580 -1.0540 21.8550 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.3680 -1.3720 22.2140 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 1 0\\n 2 3 2 0\\n 4 2 1 6\\n 4 5 1 0\\n 4 8 1 0\\n 5 6 1 0\\n 8 7 1 0\\n 8 9 1 6\\n 6 7 1 0\\n 9 10 1 0\\n 9 13 2 0\\n 10 11 2 0\\n 13 12 1 0\\n 11 12 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":195.07,\"logp\":2.12,\"tpsa\":43.09,\"ha\":13,\"hacc\":2,\"hdon\":1,\"rots\":2,\"rings\":2,\"velec\":70},{\"id\":19595,\"smiles\":\"NS(=O)(=O)c1ccc(Br)cc1\",\"cmpd_id\":1602,\"prot_id\":19626,\"protein_code\":\"Mpro-x0946_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0946_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 11 11 0 0 0 0 0 0 0 0999 V2000\\n 9.3080 5.1830 22.9770 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.4100 1.1440 23.1630 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.1390 5.2580 25.2850 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.1670 1.2110 23.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.5080 6.2050 23.4890 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.6190 2.4830 24.0520 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2890 3.6710 23.6820 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.5380 3.5400 23.0570 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.1040 2.2930 22.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.2180 -0.6070 22.7190 Br 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.6210 5.1940 23.9610 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 11 1 1 0\\n 11 3 2 0\\n 11 5 2 0\\n 11 7 1 0\\n 2 4 2 0\\n 2 9 1 0\\n 2 10 1 0\\n 4 6 1 0\\n 9 8 2 0\\n 6 7 2 0\\n 7 8 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":234.93,\"logp\":1.1,\"tpsa\":60.16,\"ha\":11,\"hacc\":2,\"hdon\":1,\"rots\":1,\"rings\":1,\"velec\":60},{\"id\":19596,\"smiles\":\"CC(O)N[C@@H](CC1CCC(O)[C@@H](O)C1)C(O)NCCCBr\",\"cmpd_id\":1677,\"prot_id\":19627,\"protein_code\":\"Mpro-x0967_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0967_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 21 21 0 0 0 0 0 0 0 0999 V2000\\n 7.6060 4.9760 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7.4030 -3.2880 23.0080 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.1900 -2.9690 22.1680 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.4270 -1.2720 21.0040 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.6420 -1.5790 21.8470 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3230 -3.1290 19.7110 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9420 -2.6190 18.4390 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.3230 -0.1070 24.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 10 1 0\\n 1 11 1 0\\n 1 14 1 0\\n 10 9 1 0\\n 11 12 1 0\\n 14 13 1 0\\n 2 4 1 0\\n 4 6 2 0\\n 4 17 1 0\\n 3 15 2 0\\n 15 5 1 0\\n 15 16 1 0\\n 6 7 1 0\\n 17 9 2 0\\n 5 12 1 0\\n 5 13 1 0\\n 7 8 2 0\\n 8 9 1 0\\nM 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0\\n 8.8450 -4.7740 25.3330 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.4720 -4.6330 25.1450 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.3710 -3.0240 23.2040 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8290 -3.3520 21.7990 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4370 -5.3580 21.8110 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.9280 -4.9950 23.1850 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.2820 -3.8720 19.8820 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.8950 -2.7700 19.0730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 1 0\\n 1 3 1 0\\n 1 6 2 0\\n 2 4 2 0\\n 2 12 1 0\\n 4 7 1 0\\n 12 11 2 0\\n 12 5 1 0\\n 7 10 2 0\\n 5 13 1 0\\n 5 16 1 0\\n 13 14 1 0\\n 16 15 1 0\\n 10 11 1 0\\n 8 14 1 0\\n 8 15 1 0\\n 8 17 1 0\\n 17 9 2 0\\n 17 18 1 0\\nM CHG 2 1 1 3 -1\\nM 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7.6980 -1.7790 21.5700 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.2760 -2.0730 24.8290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.1150 -1.2700 25.6850 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.7430 -1.5490 26.8490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.4280 -0.3760 27.2440 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.1660 0.5650 26.2750 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.9470 -3.3310 18.3030 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 7 1 0\\n 1 11 1 0\\n 2 4 1 0\\n 3 4 1 0\\n 5 9 1 0\\n 5 10 1 0\\n 5 12 1 0\\n 6 12 1 0\\n 7 9 1 0\\n 8 13 1 0\\n 8 16 1 0\\n 10 11 1 0\\n 12 13 1 0\\n 13 14 1 0\\n 14 15 1 0\\n 15 16 1 0\\n 2 17 1 0\\nM 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0\\n 9.5160 -3.5370 23.9410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.0890 -2.0350 24.3410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.7730 -0.8250 24.2880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.9720 -0.7170 24.9590 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.5030 -1.7790 25.6790 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.8380 -2.9820 25.7530 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.6270 -3.0980 25.0750 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.5710 -4.4710 24.9750 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 6 1 0\\n 1 10 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 6 7 1 0\\n 10 9 1 0\\n 5 11 2 0\\n 5 12 1 0\\n 9 11 1 1\\n 11 18 1 0\\n 12 13 2 0\\n 12 17 1 0\\n 7 8 1 0\\n 8 9 1 0\\n 18 17 1 0\\n 13 14 1 0\\n 17 16 2 0\\n 14 15 2 0\\n 15 16 1 0\\nM 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25.7990 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.3030 -6.2390 26.2280 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.4160 -3.1050 25.7700 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4560 -5.0580 21.7710 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.0410 -4.5740 26.7940 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.7940 -1.7810 25.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7200 -4.8320 19.6520 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.1220 -1.4110 25.9620 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.0810 -2.3960 25.9860 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.7380 -3.7370 25.9060 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.6260 -5.2830 23.3380 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3340 -5.9070 22.1680 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.4190 -4.9090 22.8650 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.7400 -4.3120 24.0720 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5040 -4.5070 20.5360 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5170 -3.4210 20.2740 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.0260 -5.3660 25.7200 F 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3810 -2.0320 26.0890 F 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.9710 -5.0060 25.9480 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 12 1 0\\n 1 15 1 0\\n 1 20 1 0\\n 12 13 1 0\\n 15 14 1 0\\n 20 3 2 0\\n 20 6 2 0\\n 20 11 1 0\\n 2 4 2 0\\n 2 11 1 0\\n 2 18 1 0\\n 4 7 1 0\\n 11 10 2 0\\n 7 9 2 0\\n 5 13 1 0\\n 5 14 1 0\\n 5 16 1 0\\n 16 8 2 0\\n 16 17 1 0\\n 9 10 1 0\\n 10 19 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":304.07,\"logp\":0.82,\"tpsa\":57.69,\"ha\":20,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":110},{\"id\":19584,\"smiles\":\"CC(=O)N1CCO[C@@H](c2ccc(F)cc2)C1\",\"cmpd_id\":1639,\"prot_id\":19615,\"protein_code\":\"Mpro-x0759_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0759_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 5.7440 -4.2770 19.7180 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5250 -3.3670 19.9670 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1700 -2.6060 18.8400 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.8450 -3.0150 21.2320 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.2900 -3.7160 22.3990 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.3990 -4.3160 23.2290 C 0 0 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END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":251.06,\"logp\":1.35,\"tpsa\":54.45,\"ha\":17,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":90},{\"id\":19618,\"smiles\":\"CC(=O)N1CCN(Cc2ccc(Cl)s2)CC1\",\"cmpd_id\":1650,\"prot_id\":19649,\"protein_code\":\"Mpro-x1334_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1334_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 6.7810 -2.6860 20.9580 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.0570 -2.5030 18.5100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7140 -4.1330 19.6030 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.6550 -5.9720 28.4680 Cl 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4520 -3.1600 19.7370 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.3740 -2.5770 23.3390 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3420 -3.3290 22.1930 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5500 -3.7410 22.9990 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.5370 -2.9770 24.1520 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.2380 -4.0630 25.1400 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 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V2000\\n 7.3560 -2.4110 23.7740 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.9400 -5.0910 29.1570 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.5060 -0.9650 25.4250 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9560 -4.7170 28.1060 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1010 -3.3130 21.1290 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.0720 -1.3640 25.6030 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.1050 -5.4670 27.9270 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6930 -4.2680 19.6380 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.0400 -5.1280 26.9640 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.8560 -4.0200 26.1420 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.9100 -3.7120 25.1130 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.6950 -3.2580 26.3300 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.7580 -3.6110 27.2920 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7750 -1.5240 22.6780 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.1670 -2.3720 21.4950 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6410 -4.1280 22.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.2070 -3.2410 23.3880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5820 -3.4630 19.8890 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1600 -2.6220 18.7830 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.3870 -1.8460 25.3120 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.7690 -3.2940 18.2800 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 14 1 0\\n 1 17 1 0\\n 1 20 1 0\\n 2 4 1 0\\n 20 3 1 0\\n 4 7 1 0\\n 4 13 1 0\\n 5 15 1 0\\n 5 16 1 0\\n 5 18 1 0\\n 6 20 1 0\\n 7 9 1 0\\n 8 18 1 0\\n 9 10 1 0\\n 10 11 1 0\\n 10 12 1 0\\n 12 13 1 0\\n 12 20 1 0\\n 14 15 1 0\\n 16 17 1 0\\n 18 19 1 0\\n 19 21 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":338.17,\"logp\":2.34,\"tpsa\":67.17,\"ha\":21,\"hacc\":6,\"hdon\":4,\"rots\":4,\"rings\":2,\"velec\":126},{\"id\":19620,\"smiles\":\"COC1CCCC2SC(NC(O)CS)NC12\",\"cmpd_id\":1669,\"prot_id\":19651,\"protein_code\":\"Mpro-x1348_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1348_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 7.1240 -3.7790 21.3000 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.6910 -4.6610 27.6530 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5330 -4.7400 26.2360 O 0 0 0 0 0 0 0 0 0 0 0 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7.6470 -3.3270 22.0030 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6820 -2.1940 26.2560 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3010 -0.8940 26.8970 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9590 -0.5420 28.0720 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6650 0.6490 28.7160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7200 1.5030 28.1940 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0670 1.1700 27.0280 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3540 -0.0190 26.3760 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 7 1 0\\n 1 11 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 7 8 1 0\\n 11 10 1 0\\n 9 5 1 0\\n 5 12 1 0\\n 9 8 1 0\\n 9 10 1 0\\n 12 6 2 0\\n 12 13 1 0\\n 13 14 2 0\\n 13 18 1 0\\n 14 15 1 0\\n 18 17 2 0\\n 15 16 2 0\\n 16 17 1 0\\nM 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END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":265.08,\"logp\":1.66,\"tpsa\":54.45,\"ha\":18,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":96},{\"id\":19624,\"smiles\":\"CC(=O)N(c1ccc(F)cc1)[C@@H]1C=CS(=O)(=O)C1\",\"cmpd_id\":1655,\"prot_id\":19655,\"protein_code\":\"Mpro-x1375_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1375_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 18 19 0 0 0 0 0 0 0 0999 V2000\\n 5.8540 -4.7140 20.1300 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6340 -4.3200 20.9880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.9340 -3.6510 20.5950 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3730 -4.4760 22.3330 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.4450 -4.5020 23.2870 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.9100 -3.3190 23.8570 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.9360 -3.3560 24.7880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.4700 -4.5690 25.1250 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.0380 -5.7480 24.5880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.0090 -5.7160 23.6620 C 0 0 0 0 0 0 0 0 0 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END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":269.05,\"logp\":1.49,\"tpsa\":54.45,\"ha\":18,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":96},{\"id\":19625,\"smiles\":\"CC(=O)N1CCC(C(=O)N2CCCCC2)CC1\",\"cmpd_id\":1656,\"prot_id\":19656,\"protein_code\":\"Mpro-x1380_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1380_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 17 18 0 0 0 0 0 0 0 0999 V2000\\n 6.8400 -4.2570 21.4200 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9230 -3.0210 19.2920 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.5540 -4.9060 19.6780 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3840 -4.1370 20.1500 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3730 -3.4390 26.7260 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.7480 -2.7350 25.3300 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7590 -3.3480 22.1200 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.0740 -2.7450 23.3300 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5410 -3.8480 24.2530 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6320 -4.7770 23.4650 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3720 -5.3490 22.2810 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.8320 -3.2960 25.4700 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7680 -3.7900 27.0160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8490 -5.0060 27.9110 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1280 -4.7330 29.2160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6870 -4.3460 28.9290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.5910 -3.1910 27.9460 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 7 1 0\\n 1 11 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 7 8 1 0\\n 11 10 1 0\\n 5 12 1 0\\n 5 13 1 0\\n 5 17 1 0\\n 9 12 1 0\\n 12 6 2 0\\n 13 14 1 0\\n 17 16 1 0\\n 8 9 1 0\\n 9 10 1 0\\n 14 15 1 0\\n 15 16 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":238.17,\"logp\":1.26,\"tpsa\":40.62,\"ha\":17,\"hacc\":2,\"hdon\":0,\"rots\":1,\"rings\":2,\"velec\":96},{\"id\":19626,\"smiles\":\"CC(=O)N[C@H](C)c1cccc(Cl)c1\",\"cmpd_id\":1635,\"prot_id\":19657,\"protein_code\":\"Mpro-x1382_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1382_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 13 13 0 0 0 0 0 0 0 0999 V2000\\n 13.8010 -1.8510 21.3570 Cl 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7170 -1.2340 23.5700 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.8850 -2.0090 22.9650 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 8.5350 -2.4800 21.6120 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.1830 -1.7020 20.5790 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.1140 -0.4700 20.6430 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8460 -2.3760 19.2470 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.2140 -1.2700 22.9860 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.4290 -0.1230 23.7410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.6680 0.4950 23.7420 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7160 -0.0250 23.0200 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.5030 -1.1670 22.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2770 -1.7870 22.2700 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 12 1 0\\n 12 11 1 0\\n 12 13 2 0\\n 3 2 1 6\\n 3 4 1 0\\n 3 8 1 0\\n 4 5 1 0\\n 8 9 2 0\\n 8 13 1 0\\n 5 6 2 0\\n 5 7 1 0\\n 9 10 1 0\\n 10 11 2 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":197.06,\"logp\":2.54,\"tpsa\":29.1,\"ha\":13,\"hacc\":1,\"hdon\":1,\"rots\":2,\"rings\":1,\"velec\":70},{\"id\":19627,\"smiles\":\"CC(=O)Nc1cccc(N2CCCC2=O)c1\",\"cmpd_id\":1657,\"prot_id\":19658,\"protein_code\":\"Mpro-x1384_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1384_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 6.6430 -3.6380 21.8380 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.2370 -3.2670 20.1310 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.0160 -4.0360 19.6800 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.8420 -3.6930 20.5100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.5830 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9.2370 -6.2330 26.2380 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.4450 -5.4640 27.1100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5180 -3.7170 23.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3300 -3.2370 22.2400 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5240 -6.0480 28.6320 Br 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.3710 -3.8200 26.6380 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 6 1 0\\n 1 14 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 6 7 1 0\\n 14 13 1 0\\n 5 7 1 0\\n 5 8 1 0\\n 5 13 1 0\\n 8 9 1 0\\n 9 10 2 0\\n 9 16 1 0\\n 10 11 1 0\\n 16 12 1 0\\n 11 12 2 0\\n 12 15 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":302.01,\"logp\":2.17,\"tpsa\":23.55,\"ha\":16,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":88},{\"id\":19629,\"smiles\":\"CC(=O)N1CCN(Cc2ccsc2)CC1\",\"cmpd_id\":1659,\"prot_id\":19660,\"protein_code\":\"Mpro-x1386_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1386_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 15 16 0 0 0 0 0 0 0 0999 V2000\\n 6.9480 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0\\n 8.7780 -3.2480 23.4500 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.3260 -2.3580 22.3390 C 0 0 2 0 0 0 0 0 0 0 0 0\\n 10.2900 -1.2970 22.8290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.5740 -1.2050 22.3080 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.4550 -0.2370 22.7590 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.0650 0.6580 23.7290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.7960 0.5850 24.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.9130 -0.3860 23.8080 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.2160 -1.7150 21.5120 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 4 1 0\\n 4 5 1 0\\n 4 19 1 0\\n 5 6 1 0\\n 19 12 1 0\\n 6 7 1 0\\n 6 11 2 0\\n 7 8 2 0\\n 11 10 1 0\\n 11 12 1 0\\n 8 9 1 0\\n 9 10 2 0\\n 12 13 1 1\\n 13 14 2 0\\n 13 18 1 0\\n 14 15 1 0\\n 18 17 2 0\\n 15 16 2 0\\n 16 17 1 0\\nM 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4.6270 -1.9750 26.9090 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.2720 -4.9520 23.1120 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3120 -5.3940 22.1070 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.4140 -3.2930 22.1010 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4660 -2.6850 23.1100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3480 -4.1560 19.9800 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9020 -3.0090 19.1710 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.5300 -3.3680 18.4470 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 9 1 0\\n 1 12 1 0\\n 1 15 1 0\\n 2 3 1 0\\n 3 4 1 0\\n 4 7 1 0\\n 4 11 1 0\\n 5 13 1 0\\n 5 14 1 0\\n 5 16 1 0\\n 6 16 1 0\\n 7 8 1 0\\n 8 9 1 0\\n 9 10 1 0\\n 10 11 1 0\\n 12 13 1 0\\n 14 15 1 0\\n 16 17 1 0\\n 17 18 1 0\\nM 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5.8320 -5.0030 23.4840 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4970 -5.5030 22.2260 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8220 -3.4540 22.0400 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.2160 -2.9230 23.3180 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4010 -4.2150 20.1260 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9500 -3.0830 19.3000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 8 1 0\\n 1 9 1 0\\n 4 2 1 0\\n 4 7 1 0\\n 9 3 2 0\\n 10 9 1 0\\n 5 12 1 0\\n 5 13 1 0\\n 5 15 1 0\\n 12 11 1 0\\n 13 14 1 0\\n 15 6 2 0\\n 15 16 1 0\\n 10 11 1 0\\n 10 14 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":226.17,\"logp\":1.11,\"tpsa\":40.62,\"ha\":16,\"hacc\":2,\"hdon\":0,\"rots\":2,\"rings\":1,\"velec\":92},{\"id\":19636,\"smiles\":\"CC(=O)Nc1cccnc1Cl\",\"cmpd_id\":1666,\"prot_id\":19667,\"protein_code\":\"Mpro-x1478_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1478_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 11 11 0 0 0 0 0 0 0 0999 V2000\\n 7.3520 -3.1040 21.3910 N 0 0 0 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12 17 1 0\\n 13 14 1 0\\n 17 16 2 0\\n 14 15 2 0\\n 15 16 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":244.1,\"logp\":2.19,\"tpsa\":41.99,\"ha\":18,\"hacc\":2,\"hdon\":1,\"rots\":4,\"rings\":2,\"velec\":92},{\"id\":19566,\"smiles\":\"O=C(Nc1ccccc1)Nc1cccnc1\",\"cmpd_id\":118,\"prot_id\":19597,\"protein_code\":\"Mpro-x0434_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0434_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 9.0980 0.7170 20.8630 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.5440 -0.2000 21.3730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.1810 -0.9260 22.4450 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.4660 -0.4470 22.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.5000 0.3870 23.9490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.7040 0.9000 24.3650 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.8650 0.5840 23.6730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.8230 -0.2500 22.5690 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.6120 -0.7630 22.1470 C 0 0 0 0 0 0 0 0 0 0 0 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3 4 1 0\\n 13 12 1 0\\n 4 5 1 0\\n 5 6 1 0\\n 6 7 2 0\\n 6 11 1 0\\n 7 8 1 0\\n 11 10 2 0\\n 8 9 2 0\\n 9 10 1 0\\n 13 14 1 0\\n 13 18 1 0\\n 14 15 1 0\\n 18 17 1 0\\n 15 16 1 0\\n 16 17 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":247.17,\"logp\":2.26,\"tpsa\":54.02,\"ha\":18,\"hacc\":2,\"hdon\":2,\"rots\":4,\"rings\":2,\"velec\":98},{\"id\":19572,\"smiles\":\"O=C(CC1CCCCC1)Nc1cccnc1\",\"cmpd_id\":510,\"prot_id\":19603,\"protein_code\":\"Mpro-x0678_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0678_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 9.3680 1.1120 21.0320 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.8120 0.3220 21.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.3520 -0.1440 23.0660 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.8670 -0.0690 23.1260 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.5080 -1.0370 22.1340 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7630 -1.7020 22.6880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.5520 -0.8480 23.6720 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7110 -0.1420 24.7310 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2210 -0.3910 24.5640 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5600 -0.2470 21.3550 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9510 0.1800 20.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7070 0.7820 20.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0950 1.2170 19.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7610 1.0320 17.9010 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9560 0.4630 17.8400 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5800 0.0350 18.9160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 10 1 0\\n 4 3 1 0\\n 10 11 1 0\\n 4 5 1 0\\n 4 9 1 0\\n 5 6 1 0\\n 9 8 1 0\\n 6 7 1 0\\n 7 8 1 0\\n 11 12 2 0\\n 11 16 1 0\\n 12 13 1 0\\n 16 15 2 0\\n 13 14 2 0\\n 14 15 1 0\\nM 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13.2420 0.3470 22.8880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.0580 -1.0540 21.8550 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.3680 -1.3720 22.2140 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 1 0\\n 2 3 2 0\\n 4 2 1 6\\n 4 5 1 0\\n 4 8 1 0\\n 5 6 1 0\\n 8 7 1 0\\n 8 9 1 6\\n 6 7 1 0\\n 9 10 1 0\\n 9 13 2 0\\n 10 11 2 0\\n 13 12 1 0\\n 11 12 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":195.07,\"logp\":2.12,\"tpsa\":43.09,\"ha\":13,\"hacc\":2,\"hdon\":1,\"rots\":2,\"rings\":2,\"velec\":70},{\"id\":19595,\"smiles\":\"NS(=O)(=O)c1ccc(Br)cc1\",\"cmpd_id\":1602,\"prot_id\":19626,\"protein_code\":\"Mpro-x0946_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0946_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 11 11 0 0 0 0 0 0 0 0999 V2000\\n 9.3080 5.1830 22.9770 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.4100 1.1440 23.1630 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.1390 5.2580 25.2850 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.1670 1.2110 23.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.5080 6.2050 23.4890 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.6190 2.4830 24.0520 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2890 3.6710 23.6820 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.5380 3.5400 23.0570 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.1040 2.2930 22.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.2180 -0.6070 22.7190 Br 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.6210 5.1940 23.9610 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 11 1 1 0\\n 11 3 2 0\\n 11 5 2 0\\n 11 7 1 0\\n 2 4 2 0\\n 2 9 1 0\\n 2 10 1 0\\n 4 6 1 0\\n 9 8 2 0\\n 6 7 2 0\\n 7 8 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":234.93,\"logp\":1.1,\"tpsa\":60.16,\"ha\":11,\"hacc\":2,\"hdon\":1,\"rots\":1,\"rings\":1,\"velec\":60},{\"id\":19596,\"smiles\":\"CC(O)N[C@@H](CC1CCC(O)[C@@H](O)C1)C(O)NCCCBr\",\"cmpd_id\":1677,\"prot_id\":19627,\"protein_code\":\"Mpro-x0967_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0967_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 21 21 0 0 0 0 0 0 0 0999 V2000\\n 7.6060 4.9760 22.5440 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8910 2.5950 22.4210 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.2020 3.3840 23.6380 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1770 3.5960 22.9270 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.0050 -0.8400 22.6010 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6230 0.7690 16.9070 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7690 1.2240 22.8970 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 9.7730 1.0210 21.6000 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4320 0.5800 22.4950 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.1830 0.6200 21.0070 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.2950 1.5290 20.4500 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0870 1.5870 19.0820 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 5.7810 0.7250 18.2510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6730 -0.1810 18.7840 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.8660 -0.2300 20.1510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.9490 0.4560 22.3170 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.8930 -1.7230 21.8760 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2630 -1.5820 22.3740 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.3680 -1.6290 22.8340 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 14.0890 -1.9060 23.6670 Br 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.0840 3.9130 19.1060 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 2 4 1 0\\n 2 7 1 0\\n 3 4 1 0\\n 5 16 1 0\\n 5 17 1 0\\n 6 13 1 0\\n 7 9 1 6\\n 7 16 1 0\\n 8 16 1 0\\n 9 10 1 0\\n 10 11 1 0\\n 10 15 1 0\\n 11 12 1 0\\n 12 13 1 0\\n 13 14 1 0\\n 14 15 1 0\\n 17 18 1 0\\n 18 19 1 0\\n 19 20 1 0\\n 12 21 1 1\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":368.13,\"logp\":-0.11,\"tpsa\":104.98,\"ha\":21,\"hacc\":6,\"hdon\":6,\"rots\":9,\"rings\":1,\"velec\":126},{\"id\":19599,\"smiles\":\"CCC(=N)N\",\"cmpd_id\":1648,\"prot_id\":19630,\"protein_code\":\"Mpro-x0991_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0991_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 5 4 0 0 0 0 0 0 0 0999 V2000\\n 10.0700 -5.6780 25.1370 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.6260 -3.4430 23.3890 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.0170 -4.6810 24.0470 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.3850 -4.9140 26.4770 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.9040 -5.1280 25.2100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 5 2 0\\n 5 3 1 0\\n 5 4 1 0\\n 2 3 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":72.07,\"logp\":0.33,\"tpsa\":49.87,\"ha\":5,\"hacc\":1,\"hdon\":2,\"rots\":1,\"rings\":0,\"velec\":30},{\"id\":19600,\"smiles\":\"Nc1cncnc1\",\"cmpd_id\":1604,\"prot_id\":19631,\"protein_code\":\"Mpro-x0995_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0995_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 7 7 0 0 0 0 0 0 0 0999 V2000\\n 3.6530 2.1240 19.5490 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.6220 1.2870 19.1480 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0620 0.2090 19.9580 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.9900 -0.6660 19.5440 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5100 -0.4470 18.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.1770 0.5510 17.4490 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.2370 1.4080 17.8730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 1 0\\n 2 3 2 0\\n 2 7 1 0\\n 3 4 1 0\\n 7 6 2 0\\n 4 5 2 0\\n 5 6 1 0\\nM 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-1.7590 22.5970 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.2210 -2.8070 25.3600 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.9680 -4.2410 25.8320 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2 1 1 0\\n 2 3 1 0\\n 2 13 1 0\\n 3 4 1 0\\n 13 12 1 0\\n 4 5 1 0\\n 5 6 1 0\\n 5 12 1 0\\n 6 7 1 0\\n 7 8 1 0\\n 7 11 2 0\\n 8 9 2 0\\n 11 10 1 0\\n 9 10 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":197.09,\"logp\":1.7,\"tpsa\":23.47,\"ha\":13,\"hacc\":3,\"hdon\":1,\"rots\":2,\"rings\":2,\"velec\":72},{\"id\":19561,\"smiles\":\"Cc1nnc(CN2CCC=C(F)C2)s1\",\"cmpd_id\":531,\"prot_id\":19592,\"protein_code\":\"Mpro-x0395_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0395_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 14 15 0 0 0 0 0 0 0 0999 V2000\\n 9.2780 -5.3640 26.3070 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.0350 -3.9880 25.6680 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.4630 -2.9130 26.3150 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.3750 -1.7380 25.4200 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.8980 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-3.5850 19.7570 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5070 -3.4030 21.8930 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6450 -4.4230 22.5100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4200 -5.6060 23.0980 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.5560 -5.8040 21.8470 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 1 0\\n 2 3 1 0\\n 2 10 1 0\\n 3 4 1 0\\n 10 11 2 0\\n 10 12 1 0\\n 4 5 1 0\\n 4 9 2 0\\n 5 6 2 0\\n 9 8 1 0\\n 6 7 1 0\\n 6 8 1 0\\n 13 12 1 0\\n 13 14 1 0\\n 13 15 1 0\\n 14 15 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":209.12,\"logp\":1.29,\"tpsa\":58.37,\"ha\":15,\"hacc\":3,\"hdon\":1,\"rots\":3,\"rings\":2,\"velec\":82},{\"id\":19565,\"smiles\":\"O=C(NCCc1ccncc1)c1ccccc1F\",\"cmpd_id\":115,\"prot_id\":19596,\"protein_code\":\"Mpro-x0426_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0426_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 18 19 0 0 0 0 0 0 0 0999 V2000\\n 1.3870 3.8480 25.2000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.3850 4.5570 25.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -0.9210 4.0880 25.8840 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -1.2350 2.8940 25.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -0.2420 2.1840 24.5920 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.0720 2.6500 24.5640 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.1310 1.8350 23.8240 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.0030 0.6550 23.7710 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.2700 2.4890 23.1870 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.2810 1.7320 22.4490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.7890 1.6550 21.0030 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.7920 1.1780 19.9490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.8050 0.2570 20.2200 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6540 -0.1130 19.1760 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5180 0.3850 17.9540 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.5640 1.2490 17.6960 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.6800 1.6740 18.6730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.6690 4.3370 25.1920 F 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 1 6 1 0\\n 1 18 1 0\\n 2 3 1 0\\n 6 5 2 0\\n 6 7 1 0\\n 3 4 2 0\\n 4 5 1 0\\n 7 8 2 0\\n 7 9 1 0\\n 9 10 1 0\\n 10 11 1 0\\n 11 12 1 0\\n 12 13 2 0\\n 12 17 1 0\\n 13 14 1 0\\n 17 16 2 0\\n 14 15 2 0\\n 15 16 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":244.1,\"logp\":2.19,\"tpsa\":41.99,\"ha\":18,\"hacc\":2,\"hdon\":1,\"rots\":4,\"rings\":2,\"velec\":92},{\"id\":19566,\"smiles\":\"O=C(Nc1ccccc1)Nc1cccnc1\",\"cmpd_id\":118,\"prot_id\":19597,\"protein_code\":\"Mpro-x0434_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0434_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 9.0980 0.7170 20.8630 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.5440 -0.2000 21.3730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.1810 -0.9260 22.4450 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.4660 -0.4470 22.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.5000 0.3870 23.9490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.7040 0.9000 24.3650 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.8650 0.5840 23.6730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.8230 -0.2500 22.5690 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.6120 -0.7630 22.1470 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.2370 -0.6260 20.9410 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5590 0.0580 19.8740 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3530 0.6830 20.1520 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.7260 1.3390 19.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3210 1.3050 17.8490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4720 0.7100 17.6440 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1030 0.0840 18.6020 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 10 1 0\\n 3 4 1 0\\n 10 11 1 0\\n 4 5 2 0\\n 4 9 1 0\\n 5 6 1 0\\n 9 8 2 0\\n 6 7 2 0\\n 7 8 1 0\\n 11 12 2 0\\n 11 16 1 0\\n 12 13 1 0\\n 16 15 2 0\\n 13 14 2 0\\n 14 15 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":213.09,\"logp\":2.73,\"tpsa\":54.02,\"ha\":16,\"hacc\":2,\"hdon\":2,\"rots\":2,\"rings\":2,\"velec\":80},{\"id\":19570,\"smiles\":\"O=C(NCCc1ccncc1)NC1CCCCC1\",\"cmpd_id\":265,\"prot_id\":19601,\"protein_code\":\"Mpro-x0540_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0540_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 18 19 0 0 0 0 0 0 0 0999 V2000\\n 2.8110 1.4890 24.2040 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.8500 2.3280 23.3540 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.9960 2.4620 22.4700 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.1310 1.5700 22.5580 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.8090 0.3310 21.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.2400 0.4410 20.2650 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3130 -0.3290 19.8130 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.7000 -0.2210 18.4840 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.0640 0.5830 17.6620 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0270 1.3200 18.0640 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.5710 1.2890 19.3780 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.7700 3.2700 23.1340 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.5690 3.3120 23.9420 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.4560 4.7540 24.4430 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -0.8680 5.0070 25.1450 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -2.0330 4.6860 24.2190 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -1.9740 3.2520 23.7090 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -0.6190 2.8970 23.0880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 12 1 0\\n 3 4 1 0\\n 13 12 1 0\\n 4 5 1 0\\n 5 6 1 0\\n 6 7 2 0\\n 6 11 1 0\\n 7 8 1 0\\n 11 10 2 0\\n 8 9 2 0\\n 9 10 1 0\\n 13 14 1 0\\n 13 18 1 0\\n 14 15 1 0\\n 18 17 1 0\\n 15 16 1 0\\n 16 17 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":247.17,\"logp\":2.26,\"tpsa\":54.02,\"ha\":18,\"hacc\":2,\"hdon\":2,\"rots\":4,\"rings\":2,\"velec\":98},{\"id\":19572,\"smiles\":\"O=C(CC1CCCCC1)Nc1cccnc1\",\"cmpd_id\":510,\"prot_id\":19603,\"protein_code\":\"Mpro-x0678_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0678_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 9.3680 1.1120 21.0320 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.8120 0.3220 21.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.3520 -0.1440 23.0660 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.8670 -0.0690 23.1260 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.5080 -1.0370 22.1340 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7630 -1.7020 22.6880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.5520 -0.8480 23.6720 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7110 -0.1420 24.7310 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2210 -0.3910 24.5640 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5600 -0.2470 21.3550 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9510 0.1800 20.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7070 0.7820 20.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0950 1.2170 19.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7610 1.0320 17.9010 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9560 0.4630 17.8400 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5800 0.0350 18.9160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 10 1 0\\n 4 3 1 0\\n 10 11 1 0\\n 4 5 1 0\\n 4 9 1 0\\n 5 6 1 0\\n 9 8 1 0\\n 6 7 1 0\\n 7 8 1 0\\n 11 12 2 0\\n 11 16 1 0\\n 12 13 1 0\\n 16 15 2 0\\n 13 14 2 0\\n 14 15 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":218.14,\"logp\":2.99,\"tpsa\":41.99,\"ha\":16,\"hacc\":2,\"hdon\":1,\"rots\":3,\"rings\":2,\"velec\":86},{\"id\":19593,\"smiles\":\"NC(=O)[C@H]1CCC[C@H]1c1ccsc1\",\"cmpd_id\":1600,\"prot_id\":19624,\"protein_code\":\"Mpro-x0874_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0874_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 13 14 0 0 0 0 0 0 0 0999 V2000\\n 10.1460 3.1660 22.2570 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.3600 1.9240 22.2570 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.0330 1.4150 21.2050 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.9730 1.2720 23.6270 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 7.6480 1.1740 23.7750 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.2650 -0.3390 23.3690 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.6370 -1.0300 23.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.5540 -0.2880 23.7200 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 10.9830 -0.3720 23.1290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.9840 0.5570 23.5040 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.2420 0.3470 22.8880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.0580 -1.0540 21.8550 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.3680 -1.3720 22.2140 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 1 0\\n 2 3 2 0\\n 4 2 1 6\\n 4 5 1 0\\n 4 8 1 0\\n 5 6 1 0\\n 8 7 1 0\\n 8 9 1 6\\n 6 7 1 0\\n 9 10 1 0\\n 9 13 2 0\\n 10 11 2 0\\n 13 12 1 0\\n 11 12 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":195.07,\"logp\":2.12,\"tpsa\":43.09,\"ha\":13,\"hacc\":2,\"hdon\":1,\"rots\":2,\"rings\":2,\"velec\":70},{\"id\":19595,\"smiles\":\"NS(=O)(=O)c1ccc(Br)cc1\",\"cmpd_id\":1602,\"prot_id\":19626,\"protein_code\":\"Mpro-x0946_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0946_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 11 11 0 0 0 0 0 0 0 0999 V2000\\n 9.3080 5.1830 22.9770 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.4100 1.1440 23.1630 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.1390 5.2580 25.2850 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.1670 1.2110 23.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.5080 6.2050 23.4890 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.6190 2.4830 24.0520 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2890 3.6710 23.6820 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.5380 3.5400 23.0570 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.1040 2.2930 22.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.2180 -0.6070 22.7190 Br 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.6210 5.1940 23.9610 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 11 1 1 0\\n 11 3 2 0\\n 11 5 2 0\\n 11 7 1 0\\n 2 4 2 0\\n 2 9 1 0\\n 2 10 1 0\\n 4 6 1 0\\n 9 8 2 0\\n 6 7 2 0\\n 7 8 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":234.93,\"logp\":1.1,\"tpsa\":60.16,\"ha\":11,\"hacc\":2,\"hdon\":1,\"rots\":1,\"rings\":1,\"velec\":60},{\"id\":19596,\"smiles\":\"CC(O)N[C@@H](CC1CCC(O)[C@@H](O)C1)C(O)NCCCBr\",\"cmpd_id\":1677,\"prot_id\":19627,\"protein_code\":\"Mpro-x0967_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0967_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 21 21 0 0 0 0 0 0 0 0999 V2000\\n 7.6060 4.9760 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7.4030 -3.2880 23.0080 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.1900 -2.9690 22.1680 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.4270 -1.2720 21.0040 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.6420 -1.5790 21.8470 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3230 -3.1290 19.7110 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9420 -2.6190 18.4390 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.3230 -0.1070 24.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 10 1 0\\n 1 11 1 0\\n 1 14 1 0\\n 10 9 1 0\\n 11 12 1 0\\n 14 13 1 0\\n 2 4 1 0\\n 4 6 2 0\\n 4 17 1 0\\n 3 15 2 0\\n 15 5 1 0\\n 15 16 1 0\\n 6 7 1 0\\n 17 9 2 0\\n 5 12 1 0\\n 5 13 1 0\\n 7 8 2 0\\n 8 9 1 0\\nM 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0\\n 8.8450 -4.7740 25.3330 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.4720 -4.6330 25.1450 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.3710 -3.0240 23.2040 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8290 -3.3520 21.7990 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4370 -5.3580 21.8110 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.9280 -4.9950 23.1850 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.2820 -3.8720 19.8820 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.8950 -2.7700 19.0730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 1 0\\n 1 3 1 0\\n 1 6 2 0\\n 2 4 2 0\\n 2 12 1 0\\n 4 7 1 0\\n 12 11 2 0\\n 12 5 1 0\\n 7 10 2 0\\n 5 13 1 0\\n 5 16 1 0\\n 13 14 1 0\\n 16 15 1 0\\n 10 11 1 0\\n 8 14 1 0\\n 8 15 1 0\\n 8 17 1 0\\n 17 9 2 0\\n 17 18 1 0\\nM CHG 2 1 1 3 -1\\nM 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7.6980 -1.7790 21.5700 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.2760 -2.0730 24.8290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.1150 -1.2700 25.6850 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.7430 -1.5490 26.8490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.4280 -0.3760 27.2440 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.1660 0.5650 26.2750 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.9470 -3.3310 18.3030 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 7 1 0\\n 1 11 1 0\\n 2 4 1 0\\n 3 4 1 0\\n 5 9 1 0\\n 5 10 1 0\\n 5 12 1 0\\n 6 12 1 0\\n 7 9 1 0\\n 8 13 1 0\\n 8 16 1 0\\n 10 11 1 0\\n 12 13 1 0\\n 13 14 1 0\\n 14 15 1 0\\n 15 16 1 0\\n 2 17 1 0\\nM 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0\\n 9.5160 -3.5370 23.9410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.0890 -2.0350 24.3410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.7730 -0.8250 24.2880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.9720 -0.7170 24.9590 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.5030 -1.7790 25.6790 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.8380 -2.9820 25.7530 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.6270 -3.0980 25.0750 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.5710 -4.4710 24.9750 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 6 1 0\\n 1 10 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 6 7 1 0\\n 10 9 1 0\\n 5 11 2 0\\n 5 12 1 0\\n 9 11 1 1\\n 11 18 1 0\\n 12 13 2 0\\n 12 17 1 0\\n 7 8 1 0\\n 8 9 1 0\\n 18 17 1 0\\n 13 14 1 0\\n 17 16 2 0\\n 14 15 2 0\\n 15 16 1 0\\nM 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25.7990 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.3030 -6.2390 26.2280 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.4160 -3.1050 25.7700 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4560 -5.0580 21.7710 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.0410 -4.5740 26.7940 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.7940 -1.7810 25.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7200 -4.8320 19.6520 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.1220 -1.4110 25.9620 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.0810 -2.3960 25.9860 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.7380 -3.7370 25.9060 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.6260 -5.2830 23.3380 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3340 -5.9070 22.1680 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.4190 -4.9090 22.8650 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.7400 -4.3120 24.0720 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5040 -4.5070 20.5360 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5170 -3.4210 20.2740 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.0260 -5.3660 25.7200 F 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3810 -2.0320 26.0890 F 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.9710 -5.0060 25.9480 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 12 1 0\\n 1 15 1 0\\n 1 20 1 0\\n 12 13 1 0\\n 15 14 1 0\\n 20 3 2 0\\n 20 6 2 0\\n 20 11 1 0\\n 2 4 2 0\\n 2 11 1 0\\n 2 18 1 0\\n 4 7 1 0\\n 11 10 2 0\\n 7 9 2 0\\n 5 13 1 0\\n 5 14 1 0\\n 5 16 1 0\\n 16 8 2 0\\n 16 17 1 0\\n 9 10 1 0\\n 10 19 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":304.07,\"logp\":0.82,\"tpsa\":57.69,\"ha\":20,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":110},{\"id\":19584,\"smiles\":\"CC(=O)N1CCO[C@@H](c2ccc(F)cc2)C1\",\"cmpd_id\":1639,\"prot_id\":19615,\"protein_code\":\"Mpro-x0759_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0759_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 5.7440 -4.2770 19.7180 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5250 -3.3670 19.9670 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1700 -2.6060 18.8400 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.8450 -3.0150 21.2320 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.2900 -3.7160 22.3990 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.3990 -4.3160 23.2290 C 0 0 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END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":251.06,\"logp\":1.35,\"tpsa\":54.45,\"ha\":17,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":90},{\"id\":19618,\"smiles\":\"CC(=O)N1CCN(Cc2ccc(Cl)s2)CC1\",\"cmpd_id\":1650,\"prot_id\":19649,\"protein_code\":\"Mpro-x1334_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1334_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 6.7810 -2.6860 20.9580 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.0570 -2.5030 18.5100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7140 -4.1330 19.6030 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.6550 -5.9720 28.4680 Cl 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4520 -3.1600 19.7370 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.3740 -2.5770 23.3390 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3420 -3.3290 22.1930 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5500 -3.7410 22.9990 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.5370 -2.9770 24.1520 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.2380 -4.0630 25.1400 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 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V2000\\n 7.3560 -2.4110 23.7740 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.9400 -5.0910 29.1570 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.5060 -0.9650 25.4250 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9560 -4.7170 28.1060 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1010 -3.3130 21.1290 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.0720 -1.3640 25.6030 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.1050 -5.4670 27.9270 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6930 -4.2680 19.6380 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.0400 -5.1280 26.9640 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.8560 -4.0200 26.1420 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.9100 -3.7120 25.1130 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.6950 -3.2580 26.3300 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.7580 -3.6110 27.2920 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7750 -1.5240 22.6780 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.1670 -2.3720 21.4950 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6410 -4.1280 22.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.2070 -3.2410 23.3880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5820 -3.4630 19.8890 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1600 -2.6220 18.7830 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.3870 -1.8460 25.3120 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.7690 -3.2940 18.2800 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 14 1 0\\n 1 17 1 0\\n 1 20 1 0\\n 2 4 1 0\\n 20 3 1 0\\n 4 7 1 0\\n 4 13 1 0\\n 5 15 1 0\\n 5 16 1 0\\n 5 18 1 0\\n 6 20 1 0\\n 7 9 1 0\\n 8 18 1 0\\n 9 10 1 0\\n 10 11 1 0\\n 10 12 1 0\\n 12 13 1 0\\n 12 20 1 0\\n 14 15 1 0\\n 16 17 1 0\\n 18 19 1 0\\n 19 21 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":338.17,\"logp\":2.34,\"tpsa\":67.17,\"ha\":21,\"hacc\":6,\"hdon\":4,\"rots\":4,\"rings\":2,\"velec\":126},{\"id\":19620,\"smiles\":\"COC1CCCC2SC(NC(O)CS)NC12\",\"cmpd_id\":1669,\"prot_id\":19651,\"protein_code\":\"Mpro-x1348_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1348_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 7.1240 -3.7790 21.3000 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.6910 -4.6610 27.6530 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5330 -4.7400 26.2360 O 0 0 0 0 0 0 0 0 0 0 0 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7.6470 -3.3270 22.0030 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6820 -2.1940 26.2560 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3010 -0.8940 26.8970 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9590 -0.5420 28.0720 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6650 0.6490 28.7160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7200 1.5030 28.1940 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0670 1.1700 27.0280 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3540 -0.0190 26.3760 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 7 1 0\\n 1 11 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 7 8 1 0\\n 11 10 1 0\\n 9 5 1 0\\n 5 12 1 0\\n 9 8 1 0\\n 9 10 1 0\\n 12 6 2 0\\n 12 13 1 0\\n 13 14 2 0\\n 13 18 1 0\\n 14 15 1 0\\n 18 17 2 0\\n 15 16 2 0\\n 16 17 1 0\\nM 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END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":265.08,\"logp\":1.66,\"tpsa\":54.45,\"ha\":18,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":96},{\"id\":19624,\"smiles\":\"CC(=O)N(c1ccc(F)cc1)[C@@H]1C=CS(=O)(=O)C1\",\"cmpd_id\":1655,\"prot_id\":19655,\"protein_code\":\"Mpro-x1375_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1375_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 18 19 0 0 0 0 0 0 0 0999 V2000\\n 5.8540 -4.7140 20.1300 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6340 -4.3200 20.9880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.9340 -3.6510 20.5950 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3730 -4.4760 22.3330 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.4450 -4.5020 23.2870 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.9100 -3.3190 23.8570 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.9360 -3.3560 24.7880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.4700 -4.5690 25.1250 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.0380 -5.7480 24.5880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.0090 -5.7160 23.6620 C 0 0 0 0 0 0 0 0 0 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END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":269.05,\"logp\":1.49,\"tpsa\":54.45,\"ha\":18,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":96},{\"id\":19625,\"smiles\":\"CC(=O)N1CCC(C(=O)N2CCCCC2)CC1\",\"cmpd_id\":1656,\"prot_id\":19656,\"protein_code\":\"Mpro-x1380_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1380_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 17 18 0 0 0 0 0 0 0 0999 V2000\\n 6.8400 -4.2570 21.4200 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9230 -3.0210 19.2920 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.5540 -4.9060 19.6780 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3840 -4.1370 20.1500 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3730 -3.4390 26.7260 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.7480 -2.7350 25.3300 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7590 -3.3480 22.1200 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.0740 -2.7450 23.3300 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5410 -3.8480 24.2530 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6320 -4.7770 23.4650 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3720 -5.3490 22.2810 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.8320 -3.2960 25.4700 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7680 -3.7900 27.0160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8490 -5.0060 27.9110 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1280 -4.7330 29.2160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6870 -4.3460 28.9290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.5910 -3.1910 27.9460 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 7 1 0\\n 1 11 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 7 8 1 0\\n 11 10 1 0\\n 5 12 1 0\\n 5 13 1 0\\n 5 17 1 0\\n 9 12 1 0\\n 12 6 2 0\\n 13 14 1 0\\n 17 16 1 0\\n 8 9 1 0\\n 9 10 1 0\\n 14 15 1 0\\n 15 16 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":238.17,\"logp\":1.26,\"tpsa\":40.62,\"ha\":17,\"hacc\":2,\"hdon\":0,\"rots\":1,\"rings\":2,\"velec\":96},{\"id\":19626,\"smiles\":\"CC(=O)N[C@H](C)c1cccc(Cl)c1\",\"cmpd_id\":1635,\"prot_id\":19657,\"protein_code\":\"Mpro-x1382_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1382_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 13 13 0 0 0 0 0 0 0 0999 V2000\\n 13.8010 -1.8510 21.3570 Cl 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7170 -1.2340 23.5700 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.8850 -2.0090 22.9650 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 8.5350 -2.4800 21.6120 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.1830 -1.7020 20.5790 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.1140 -0.4700 20.6430 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8460 -2.3760 19.2470 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.2140 -1.2700 22.9860 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.4290 -0.1230 23.7410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.6680 0.4950 23.7420 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7160 -0.0250 23.0200 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.5030 -1.1670 22.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2770 -1.7870 22.2700 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 12 1 0\\n 12 11 1 0\\n 12 13 2 0\\n 3 2 1 6\\n 3 4 1 0\\n 3 8 1 0\\n 4 5 1 0\\n 8 9 2 0\\n 8 13 1 0\\n 5 6 2 0\\n 5 7 1 0\\n 9 10 1 0\\n 10 11 2 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":197.06,\"logp\":2.54,\"tpsa\":29.1,\"ha\":13,\"hacc\":1,\"hdon\":1,\"rots\":2,\"rings\":1,\"velec\":70},{\"id\":19627,\"smiles\":\"CC(=O)Nc1cccc(N2CCCC2=O)c1\",\"cmpd_id\":1657,\"prot_id\":19658,\"protein_code\":\"Mpro-x1384_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1384_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 6.6430 -3.6380 21.8380 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.2370 -3.2670 20.1310 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.0160 -4.0360 19.6800 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.8420 -3.6930 20.5100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.5830 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9.2370 -6.2330 26.2380 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.4450 -5.4640 27.1100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5180 -3.7170 23.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3300 -3.2370 22.2400 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5240 -6.0480 28.6320 Br 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.3710 -3.8200 26.6380 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 6 1 0\\n 1 14 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 6 7 1 0\\n 14 13 1 0\\n 5 7 1 0\\n 5 8 1 0\\n 5 13 1 0\\n 8 9 1 0\\n 9 10 2 0\\n 9 16 1 0\\n 10 11 1 0\\n 16 12 1 0\\n 11 12 2 0\\n 12 15 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":302.01,\"logp\":2.17,\"tpsa\":23.55,\"ha\":16,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":88},{\"id\":19629,\"smiles\":\"CC(=O)N1CCN(Cc2ccsc2)CC1\",\"cmpd_id\":1659,\"prot_id\":19660,\"protein_code\":\"Mpro-x1386_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1386_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 15 16 0 0 0 0 0 0 0 0999 V2000\\n 6.9480 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0\\n 8.7780 -3.2480 23.4500 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.3260 -2.3580 22.3390 C 0 0 2 0 0 0 0 0 0 0 0 0\\n 10.2900 -1.2970 22.8290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.5740 -1.2050 22.3080 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.4550 -0.2370 22.7590 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.0650 0.6580 23.7290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.7960 0.5850 24.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.9130 -0.3860 23.8080 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.2160 -1.7150 21.5120 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 4 1 0\\n 4 5 1 0\\n 4 19 1 0\\n 5 6 1 0\\n 19 12 1 0\\n 6 7 1 0\\n 6 11 2 0\\n 7 8 2 0\\n 11 10 1 0\\n 11 12 1 0\\n 8 9 1 0\\n 9 10 2 0\\n 12 13 1 1\\n 13 14 2 0\\n 13 18 1 0\\n 14 15 1 0\\n 18 17 2 0\\n 15 16 2 0\\n 16 17 1 0\\nM 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4.6270 -1.9750 26.9090 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.2720 -4.9520 23.1120 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3120 -5.3940 22.1070 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.4140 -3.2930 22.1010 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4660 -2.6850 23.1100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3480 -4.1560 19.9800 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9020 -3.0090 19.1710 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.5300 -3.3680 18.4470 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 9 1 0\\n 1 12 1 0\\n 1 15 1 0\\n 2 3 1 0\\n 3 4 1 0\\n 4 7 1 0\\n 4 11 1 0\\n 5 13 1 0\\n 5 14 1 0\\n 5 16 1 0\\n 6 16 1 0\\n 7 8 1 0\\n 8 9 1 0\\n 9 10 1 0\\n 10 11 1 0\\n 12 13 1 0\\n 14 15 1 0\\n 16 17 1 0\\n 17 18 1 0\\nM 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5.8320 -5.0030 23.4840 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4970 -5.5030 22.2260 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8220 -3.4540 22.0400 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.2160 -2.9230 23.3180 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4010 -4.2150 20.1260 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9500 -3.0830 19.3000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 8 1 0\\n 1 9 1 0\\n 4 2 1 0\\n 4 7 1 0\\n 9 3 2 0\\n 10 9 1 0\\n 5 12 1 0\\n 5 13 1 0\\n 5 15 1 0\\n 12 11 1 0\\n 13 14 1 0\\n 15 6 2 0\\n 15 16 1 0\\n 10 11 1 0\\n 10 14 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":226.17,\"logp\":1.11,\"tpsa\":40.62,\"ha\":16,\"hacc\":2,\"hdon\":0,\"rots\":2,\"rings\":1,\"velec\":92},{\"id\":19636,\"smiles\":\"CC(=O)Nc1cccnc1Cl\",\"cmpd_id\":1666,\"prot_id\":19667,\"protein_code\":\"Mpro-x1478_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1478_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 11 11 0 0 0 0 0 0 0 0999 V2000\\n 7.3520 -3.1040 21.3910 N 0 0 0 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12 17 1 0\\n 13 14 1 0\\n 17 16 2 0\\n 14 15 2 0\\n 15 16 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":244.1,\"logp\":2.19,\"tpsa\":41.99,\"ha\":18,\"hacc\":2,\"hdon\":1,\"rots\":4,\"rings\":2,\"velec\":92},{\"id\":19566,\"smiles\":\"O=C(Nc1ccccc1)Nc1cccnc1\",\"cmpd_id\":118,\"prot_id\":19597,\"protein_code\":\"Mpro-x0434_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0434_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 9.0980 0.7170 20.8630 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.5440 -0.2000 21.3730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.1810 -0.9260 22.4450 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.4660 -0.4470 22.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.5000 0.3870 23.9490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.7040 0.9000 24.3650 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.8650 0.5840 23.6730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.8230 -0.2500 22.5690 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.6120 -0.7630 22.1470 C 0 0 0 0 0 0 0 0 0 0 0 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3 4 1 0\\n 13 12 1 0\\n 4 5 1 0\\n 5 6 1 0\\n 6 7 2 0\\n 6 11 1 0\\n 7 8 1 0\\n 11 10 2 0\\n 8 9 2 0\\n 9 10 1 0\\n 13 14 1 0\\n 13 18 1 0\\n 14 15 1 0\\n 18 17 1 0\\n 15 16 1 0\\n 16 17 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":247.17,\"logp\":2.26,\"tpsa\":54.02,\"ha\":18,\"hacc\":2,\"hdon\":2,\"rots\":4,\"rings\":2,\"velec\":98},{\"id\":19572,\"smiles\":\"O=C(CC1CCCCC1)Nc1cccnc1\",\"cmpd_id\":510,\"prot_id\":19603,\"protein_code\":\"Mpro-x0678_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0678_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 9.3680 1.1120 21.0320 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.8120 0.3220 21.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.3520 -0.1440 23.0660 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.8670 -0.0690 23.1260 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.5080 -1.0370 22.1340 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7630 -1.7020 22.6880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.5520 -0.8480 23.6720 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7110 -0.1420 24.7310 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2210 -0.3910 24.5640 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5600 -0.2470 21.3550 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9510 0.1800 20.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7070 0.7820 20.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0950 1.2170 19.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7610 1.0320 17.9010 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9560 0.4630 17.8400 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5800 0.0350 18.9160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 10 1 0\\n 4 3 1 0\\n 10 11 1 0\\n 4 5 1 0\\n 4 9 1 0\\n 5 6 1 0\\n 9 8 1 0\\n 6 7 1 0\\n 7 8 1 0\\n 11 12 2 0\\n 11 16 1 0\\n 12 13 1 0\\n 16 15 2 0\\n 13 14 2 0\\n 14 15 1 0\\nM 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13.2420 0.3470 22.8880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.0580 -1.0540 21.8550 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.3680 -1.3720 22.2140 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 1 0\\n 2 3 2 0\\n 4 2 1 6\\n 4 5 1 0\\n 4 8 1 0\\n 5 6 1 0\\n 8 7 1 0\\n 8 9 1 6\\n 6 7 1 0\\n 9 10 1 0\\n 9 13 2 0\\n 10 11 2 0\\n 13 12 1 0\\n 11 12 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":195.07,\"logp\":2.12,\"tpsa\":43.09,\"ha\":13,\"hacc\":2,\"hdon\":1,\"rots\":2,\"rings\":2,\"velec\":70},{\"id\":19595,\"smiles\":\"NS(=O)(=O)c1ccc(Br)cc1\",\"cmpd_id\":1602,\"prot_id\":19626,\"protein_code\":\"Mpro-x0946_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0946_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 11 11 0 0 0 0 0 0 0 0999 V2000\\n 9.3080 5.1830 22.9770 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.4100 1.1440 23.1630 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.1390 5.2580 25.2850 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.1670 1.2110 23.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.5080 6.2050 23.4890 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.6190 2.4830 24.0520 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2890 3.6710 23.6820 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.5380 3.5400 23.0570 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.1040 2.2930 22.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.2180 -0.6070 22.7190 Br 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.6210 5.1940 23.9610 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 11 1 1 0\\n 11 3 2 0\\n 11 5 2 0\\n 11 7 1 0\\n 2 4 2 0\\n 2 9 1 0\\n 2 10 1 0\\n 4 6 1 0\\n 9 8 2 0\\n 6 7 2 0\\n 7 8 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":234.93,\"logp\":1.1,\"tpsa\":60.16,\"ha\":11,\"hacc\":2,\"hdon\":1,\"rots\":1,\"rings\":1,\"velec\":60},{\"id\":19596,\"smiles\":\"CC(O)N[C@@H](CC1CCC(O)[C@@H](O)C1)C(O)NCCCBr\",\"cmpd_id\":1677,\"prot_id\":19627,\"protein_code\":\"Mpro-x0967_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0967_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 21 21 0 0 0 0 0 0 0 0999 V2000\\n 7.6060 4.9760 22.5440 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8910 2.5950 22.4210 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.2020 3.3840 23.6380 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1770 3.5960 22.9270 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.0050 -0.8400 22.6010 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6230 0.7690 16.9070 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7690 1.2240 22.8970 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 9.7730 1.0210 21.6000 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4320 0.5800 22.4950 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.1830 0.6200 21.0070 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.2950 1.5290 20.4500 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0870 1.5870 19.0820 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 5.7810 0.7250 18.2510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6730 -0.1810 18.7840 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.8660 -0.2300 20.1510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.9490 0.4560 22.3170 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.8930 -1.7230 21.8760 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2630 -1.5820 22.3740 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.3680 -1.6290 22.8340 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 14.0890 -1.9060 23.6670 Br 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.0840 3.9130 19.1060 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 2 4 1 0\\n 2 7 1 0\\n 3 4 1 0\\n 5 16 1 0\\n 5 17 1 0\\n 6 13 1 0\\n 7 9 1 6\\n 7 16 1 0\\n 8 16 1 0\\n 9 10 1 0\\n 10 11 1 0\\n 10 15 1 0\\n 11 12 1 0\\n 12 13 1 0\\n 13 14 1 0\\n 14 15 1 0\\n 17 18 1 0\\n 18 19 1 0\\n 19 20 1 0\\n 12 21 1 1\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":368.13,\"logp\":-0.11,\"tpsa\":104.98,\"ha\":21,\"hacc\":6,\"hdon\":6,\"rots\":9,\"rings\":1,\"velec\":126},{\"id\":19599,\"smiles\":\"CCC(=N)N\",\"cmpd_id\":1648,\"prot_id\":19630,\"protein_code\":\"Mpro-x0991_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0991_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 5 4 0 0 0 0 0 0 0 0999 V2000\\n 10.0700 -5.6780 25.1370 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.6260 -3.4430 23.3890 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.0170 -4.6810 24.0470 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.3850 -4.9140 26.4770 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.9040 -5.1280 25.2100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 5 2 0\\n 5 3 1 0\\n 5 4 1 0\\n 2 3 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":72.07,\"logp\":0.33,\"tpsa\":49.87,\"ha\":5,\"hacc\":1,\"hdon\":2,\"rots\":1,\"rings\":0,\"velec\":30},{\"id\":19600,\"smiles\":\"Nc1cncnc1\",\"cmpd_id\":1604,\"prot_id\":19631,\"protein_code\":\"Mpro-x0995_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0995_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 7 7 0 0 0 0 0 0 0 0999 V2000\\n 3.6530 2.1240 19.5490 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.6220 1.2870 19.1480 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0620 0.2090 19.9580 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.9900 -0.6660 19.5440 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5100 -0.4470 18.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.1770 0.5510 17.4490 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.2370 1.4080 17.8730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 1 0\\n 2 3 2 0\\n 2 7 1 0\\n 3 4 1 0\\n 7 6 2 0\\n 4 5 2 0\\n 5 6 1 0\\nM 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-1.7590 22.5970 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.2210 -2.8070 25.3600 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.9680 -4.2410 25.8320 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2 1 1 0\\n 2 3 1 0\\n 2 13 1 0\\n 3 4 1 0\\n 13 12 1 0\\n 4 5 1 0\\n 5 6 1 0\\n 5 12 1 0\\n 6 7 1 0\\n 7 8 1 0\\n 7 11 2 0\\n 8 9 2 0\\n 11 10 1 0\\n 9 10 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":197.09,\"logp\":1.7,\"tpsa\":23.47,\"ha\":13,\"hacc\":3,\"hdon\":1,\"rots\":2,\"rings\":2,\"velec\":72},{\"id\":19561,\"smiles\":\"Cc1nnc(CN2CCC=C(F)C2)s1\",\"cmpd_id\":531,\"prot_id\":19592,\"protein_code\":\"Mpro-x0395_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0395_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 14 15 0 0 0 0 0 0 0 0999 V2000\\n 9.2780 -5.3640 26.3070 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.0350 -3.9880 25.6680 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.4630 -2.9130 26.3150 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.3750 -1.7380 25.4200 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.8980 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-3.5850 19.7570 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5070 -3.4030 21.8930 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6450 -4.4230 22.5100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4200 -5.6060 23.0980 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.5560 -5.8040 21.8470 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 1 0\\n 2 3 1 0\\n 2 10 1 0\\n 3 4 1 0\\n 10 11 2 0\\n 10 12 1 0\\n 4 5 1 0\\n 4 9 2 0\\n 5 6 2 0\\n 9 8 1 0\\n 6 7 1 0\\n 6 8 1 0\\n 13 12 1 0\\n 13 14 1 0\\n 13 15 1 0\\n 14 15 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":209.12,\"logp\":1.29,\"tpsa\":58.37,\"ha\":15,\"hacc\":3,\"hdon\":1,\"rots\":3,\"rings\":2,\"velec\":82},{\"id\":19565,\"smiles\":\"O=C(NCCc1ccncc1)c1ccccc1F\",\"cmpd_id\":115,\"prot_id\":19596,\"protein_code\":\"Mpro-x0426_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0426_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 18 19 0 0 0 0 0 0 0 0999 V2000\\n 1.3870 3.8480 25.2000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.3850 4.5570 25.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -0.9210 4.0880 25.8840 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -1.2350 2.8940 25.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -0.2420 2.1840 24.5920 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.0720 2.6500 24.5640 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.1310 1.8350 23.8240 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.0030 0.6550 23.7710 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.2700 2.4890 23.1870 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.2810 1.7320 22.4490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.7890 1.6550 21.0030 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.7920 1.1780 19.9490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.8050 0.2570 20.2200 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6540 -0.1130 19.1760 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5180 0.3850 17.9540 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.5640 1.2490 17.6960 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.6800 1.6740 18.6730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.6690 4.3370 25.1920 F 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 1 6 1 0\\n 1 18 1 0\\n 2 3 1 0\\n 6 5 2 0\\n 6 7 1 0\\n 3 4 2 0\\n 4 5 1 0\\n 7 8 2 0\\n 7 9 1 0\\n 9 10 1 0\\n 10 11 1 0\\n 11 12 1 0\\n 12 13 2 0\\n 12 17 1 0\\n 13 14 1 0\\n 17 16 2 0\\n 14 15 2 0\\n 15 16 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":244.1,\"logp\":2.19,\"tpsa\":41.99,\"ha\":18,\"hacc\":2,\"hdon\":1,\"rots\":4,\"rings\":2,\"velec\":92},{\"id\":19566,\"smiles\":\"O=C(Nc1ccccc1)Nc1cccnc1\",\"cmpd_id\":118,\"prot_id\":19597,\"protein_code\":\"Mpro-x0434_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0434_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 9.0980 0.7170 20.8630 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.5440 -0.2000 21.3730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.1810 -0.9260 22.4450 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.4660 -0.4470 22.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.5000 0.3870 23.9490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.7040 0.9000 24.3650 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.8650 0.5840 23.6730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.8230 -0.2500 22.5690 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.6120 -0.7630 22.1470 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.2370 -0.6260 20.9410 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5590 0.0580 19.8740 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3530 0.6830 20.1520 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.7260 1.3390 19.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3210 1.3050 17.8490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4720 0.7100 17.6440 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1030 0.0840 18.6020 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 10 1 0\\n 3 4 1 0\\n 10 11 1 0\\n 4 5 2 0\\n 4 9 1 0\\n 5 6 1 0\\n 9 8 2 0\\n 6 7 2 0\\n 7 8 1 0\\n 11 12 2 0\\n 11 16 1 0\\n 12 13 1 0\\n 16 15 2 0\\n 13 14 2 0\\n 14 15 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":213.09,\"logp\":2.73,\"tpsa\":54.02,\"ha\":16,\"hacc\":2,\"hdon\":2,\"rots\":2,\"rings\":2,\"velec\":80},{\"id\":19570,\"smiles\":\"O=C(NCCc1ccncc1)NC1CCCCC1\",\"cmpd_id\":265,\"prot_id\":19601,\"protein_code\":\"Mpro-x0540_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0540_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 18 19 0 0 0 0 0 0 0 0999 V2000\\n 2.8110 1.4890 24.2040 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.8500 2.3280 23.3540 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.9960 2.4620 22.4700 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.1310 1.5700 22.5580 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.8090 0.3310 21.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.2400 0.4410 20.2650 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3130 -0.3290 19.8130 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.7000 -0.2210 18.4840 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.0640 0.5830 17.6620 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0270 1.3200 18.0640 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.5710 1.2890 19.3780 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.7700 3.2700 23.1340 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.5690 3.3120 23.9420 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.4560 4.7540 24.4430 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -0.8680 5.0070 25.1450 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -2.0330 4.6860 24.2190 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -1.9740 3.2520 23.7090 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -0.6190 2.8970 23.0880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 12 1 0\\n 3 4 1 0\\n 13 12 1 0\\n 4 5 1 0\\n 5 6 1 0\\n 6 7 2 0\\n 6 11 1 0\\n 7 8 1 0\\n 11 10 2 0\\n 8 9 2 0\\n 9 10 1 0\\n 13 14 1 0\\n 13 18 1 0\\n 14 15 1 0\\n 18 17 1 0\\n 15 16 1 0\\n 16 17 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":247.17,\"logp\":2.26,\"tpsa\":54.02,\"ha\":18,\"hacc\":2,\"hdon\":2,\"rots\":4,\"rings\":2,\"velec\":98},{\"id\":19572,\"smiles\":\"O=C(CC1CCCCC1)Nc1cccnc1\",\"cmpd_id\":510,\"prot_id\":19603,\"protein_code\":\"Mpro-x0678_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0678_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 9.3680 1.1120 21.0320 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.8120 0.3220 21.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.3520 -0.1440 23.0660 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.8670 -0.0690 23.1260 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.5080 -1.0370 22.1340 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7630 -1.7020 22.6880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.5520 -0.8480 23.6720 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7110 -0.1420 24.7310 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2210 -0.3910 24.5640 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5600 -0.2470 21.3550 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9510 0.1800 20.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7070 0.7820 20.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0950 1.2170 19.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7610 1.0320 17.9010 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9560 0.4630 17.8400 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5800 0.0350 18.9160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 10 1 0\\n 4 3 1 0\\n 10 11 1 0\\n 4 5 1 0\\n 4 9 1 0\\n 5 6 1 0\\n 9 8 1 0\\n 6 7 1 0\\n 7 8 1 0\\n 11 12 2 0\\n 11 16 1 0\\n 12 13 1 0\\n 16 15 2 0\\n 13 14 2 0\\n 14 15 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":218.14,\"logp\":2.99,\"tpsa\":41.99,\"ha\":16,\"hacc\":2,\"hdon\":1,\"rots\":3,\"rings\":2,\"velec\":86},{\"id\":19593,\"smiles\":\"NC(=O)[C@H]1CCC[C@H]1c1ccsc1\",\"cmpd_id\":1600,\"prot_id\":19624,\"protein_code\":\"Mpro-x0874_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0874_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 13 14 0 0 0 0 0 0 0 0999 V2000\\n 10.1460 3.1660 22.2570 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.3600 1.9240 22.2570 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.0330 1.4150 21.2050 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.9730 1.2720 23.6270 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 7.6480 1.1740 23.7750 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.2650 -0.3390 23.3690 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.6370 -1.0300 23.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.5540 -0.2880 23.7200 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 10.9830 -0.3720 23.1290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.9840 0.5570 23.5040 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.2420 0.3470 22.8880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.0580 -1.0540 21.8550 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.3680 -1.3720 22.2140 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 1 0\\n 2 3 2 0\\n 4 2 1 6\\n 4 5 1 0\\n 4 8 1 0\\n 5 6 1 0\\n 8 7 1 0\\n 8 9 1 6\\n 6 7 1 0\\n 9 10 1 0\\n 9 13 2 0\\n 10 11 2 0\\n 13 12 1 0\\n 11 12 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":195.07,\"logp\":2.12,\"tpsa\":43.09,\"ha\":13,\"hacc\":2,\"hdon\":1,\"rots\":2,\"rings\":2,\"velec\":70},{\"id\":19595,\"smiles\":\"NS(=O)(=O)c1ccc(Br)cc1\",\"cmpd_id\":1602,\"prot_id\":19626,\"protein_code\":\"Mpro-x0946_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0946_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 11 11 0 0 0 0 0 0 0 0999 V2000\\n 9.3080 5.1830 22.9770 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.4100 1.1440 23.1630 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.1390 5.2580 25.2850 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.1670 1.2110 23.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.5080 6.2050 23.4890 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.6190 2.4830 24.0520 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2890 3.6710 23.6820 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.5380 3.5400 23.0570 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.1040 2.2930 22.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.2180 -0.6070 22.7190 Br 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.6210 5.1940 23.9610 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 11 1 1 0\\n 11 3 2 0\\n 11 5 2 0\\n 11 7 1 0\\n 2 4 2 0\\n 2 9 1 0\\n 2 10 1 0\\n 4 6 1 0\\n 9 8 2 0\\n 6 7 2 0\\n 7 8 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":234.93,\"logp\":1.1,\"tpsa\":60.16,\"ha\":11,\"hacc\":2,\"hdon\":1,\"rots\":1,\"rings\":1,\"velec\":60},{\"id\":19596,\"smiles\":\"CC(O)N[C@@H](CC1CCC(O)[C@@H](O)C1)C(O)NCCCBr\",\"cmpd_id\":1677,\"prot_id\":19627,\"protein_code\":\"Mpro-x0967_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0967_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 21 21 0 0 0 0 0 0 0 0999 V2000\\n 7.6060 4.9760 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7.4030 -3.2880 23.0080 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.1900 -2.9690 22.1680 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.4270 -1.2720 21.0040 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.6420 -1.5790 21.8470 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3230 -3.1290 19.7110 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9420 -2.6190 18.4390 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.3230 -0.1070 24.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 10 1 0\\n 1 11 1 0\\n 1 14 1 0\\n 10 9 1 0\\n 11 12 1 0\\n 14 13 1 0\\n 2 4 1 0\\n 4 6 2 0\\n 4 17 1 0\\n 3 15 2 0\\n 15 5 1 0\\n 15 16 1 0\\n 6 7 1 0\\n 17 9 2 0\\n 5 12 1 0\\n 5 13 1 0\\n 7 8 2 0\\n 8 9 1 0\\nM 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0\\n 8.8450 -4.7740 25.3330 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.4720 -4.6330 25.1450 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.3710 -3.0240 23.2040 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8290 -3.3520 21.7990 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4370 -5.3580 21.8110 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.9280 -4.9950 23.1850 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.2820 -3.8720 19.8820 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.8950 -2.7700 19.0730 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 1 0\\n 1 3 1 0\\n 1 6 2 0\\n 2 4 2 0\\n 2 12 1 0\\n 4 7 1 0\\n 12 11 2 0\\n 12 5 1 0\\n 7 10 2 0\\n 5 13 1 0\\n 5 16 1 0\\n 13 14 1 0\\n 16 15 1 0\\n 10 11 1 0\\n 8 14 1 0\\n 8 15 1 0\\n 8 17 1 0\\n 17 9 2 0\\n 17 18 1 0\\nM CHG 2 1 1 3 -1\\nM 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7.6980 -1.7790 21.5700 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.2760 -2.0730 24.8290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.1150 -1.2700 25.6850 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.7430 -1.5490 26.8490 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.4280 -0.3760 27.2440 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.1660 0.5650 26.2750 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.9470 -3.3310 18.3030 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 7 1 0\\n 1 11 1 0\\n 2 4 1 0\\n 3 4 1 0\\n 5 9 1 0\\n 5 10 1 0\\n 5 12 1 0\\n 6 12 1 0\\n 7 9 1 0\\n 8 13 1 0\\n 8 16 1 0\\n 10 11 1 0\\n 12 13 1 0\\n 13 14 1 0\\n 14 15 1 0\\n 15 16 1 0\\n 2 17 1 0\\nM 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0\\n 9.5160 -3.5370 23.9410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.0890 -2.0350 24.3410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.7730 -0.8250 24.2880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.9720 -0.7170 24.9590 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.5030 -1.7790 25.6790 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.8380 -2.9820 25.7530 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.6270 -3.0980 25.0750 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.5710 -4.4710 24.9750 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 6 1 0\\n 1 10 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 6 7 1 0\\n 10 9 1 0\\n 5 11 2 0\\n 5 12 1 0\\n 9 11 1 1\\n 11 18 1 0\\n 12 13 2 0\\n 12 17 1 0\\n 7 8 1 0\\n 8 9 1 0\\n 18 17 1 0\\n 13 14 1 0\\n 17 16 2 0\\n 14 15 2 0\\n 15 16 1 0\\nM 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25.7990 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.3030 -6.2390 26.2280 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.4160 -3.1050 25.7700 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4560 -5.0580 21.7710 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.0410 -4.5740 26.7940 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.7940 -1.7810 25.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7200 -4.8320 19.6520 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.1220 -1.4110 25.9620 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.0810 -2.3960 25.9860 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.7380 -3.7370 25.9060 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.6260 -5.2830 23.3380 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3340 -5.9070 22.1680 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.4190 -4.9090 22.8650 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.7400 -4.3120 24.0720 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5040 -4.5070 20.5360 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5170 -3.4210 20.2740 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.0260 -5.3660 25.7200 F 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3810 -2.0320 26.0890 F 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.9710 -5.0060 25.9480 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 12 1 0\\n 1 15 1 0\\n 1 20 1 0\\n 12 13 1 0\\n 15 14 1 0\\n 20 3 2 0\\n 20 6 2 0\\n 20 11 1 0\\n 2 4 2 0\\n 2 11 1 0\\n 2 18 1 0\\n 4 7 1 0\\n 11 10 2 0\\n 7 9 2 0\\n 5 13 1 0\\n 5 14 1 0\\n 5 16 1 0\\n 16 8 2 0\\n 16 17 1 0\\n 9 10 1 0\\n 10 19 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":304.07,\"logp\":0.82,\"tpsa\":57.69,\"ha\":20,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":110},{\"id\":19584,\"smiles\":\"CC(=O)N1CCO[C@@H](c2ccc(F)cc2)C1\",\"cmpd_id\":1639,\"prot_id\":19615,\"protein_code\":\"Mpro-x0759_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x0759_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 5.7440 -4.2770 19.7180 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5250 -3.3670 19.9670 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1700 -2.6060 18.8400 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.8450 -3.0150 21.2320 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.2900 -3.7160 22.3990 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.3990 -4.3160 23.2290 C 0 0 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END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":251.06,\"logp\":1.35,\"tpsa\":54.45,\"ha\":17,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":90},{\"id\":19618,\"smiles\":\"CC(=O)N1CCN(Cc2ccc(Cl)s2)CC1\",\"cmpd_id\":1650,\"prot_id\":19649,\"protein_code\":\"Mpro-x1334_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1334_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 6.7810 -2.6860 20.9580 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.0570 -2.5030 18.5100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7140 -4.1330 19.6030 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.6550 -5.9720 28.4680 Cl 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4520 -3.1600 19.7370 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.3740 -2.5770 23.3390 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3420 -3.3290 22.1930 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5500 -3.7410 22.9990 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.5370 -2.9770 24.1520 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.2380 -4.0630 25.1400 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 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V2000\\n 7.3560 -2.4110 23.7740 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.9400 -5.0910 29.1570 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.5060 -0.9650 25.4250 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9560 -4.7170 28.1060 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1010 -3.3130 21.1290 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.0720 -1.3640 25.6030 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.1050 -5.4670 27.9270 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6930 -4.2680 19.6380 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.0400 -5.1280 26.9640 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.8560 -4.0200 26.1420 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.9100 -3.7120 25.1130 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.6950 -3.2580 26.3300 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.7580 -3.6110 27.2920 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7750 -1.5240 22.6780 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.1670 -2.3720 21.4950 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6410 -4.1280 22.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.2070 -3.2410 23.3880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5820 -3.4630 19.8890 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1600 -2.6220 18.7830 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.3870 -1.8460 25.3120 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.7690 -3.2940 18.2800 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 14 1 0\\n 1 17 1 0\\n 1 20 1 0\\n 2 4 1 0\\n 20 3 1 0\\n 4 7 1 0\\n 4 13 1 0\\n 5 15 1 0\\n 5 16 1 0\\n 5 18 1 0\\n 6 20 1 0\\n 7 9 1 0\\n 8 18 1 0\\n 9 10 1 0\\n 10 11 1 0\\n 10 12 1 0\\n 12 13 1 0\\n 12 20 1 0\\n 14 15 1 0\\n 16 17 1 0\\n 18 19 1 0\\n 19 21 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":338.17,\"logp\":2.34,\"tpsa\":67.17,\"ha\":21,\"hacc\":6,\"hdon\":4,\"rots\":4,\"rings\":2,\"velec\":126},{\"id\":19620,\"smiles\":\"COC1CCCC2SC(NC(O)CS)NC12\",\"cmpd_id\":1669,\"prot_id\":19651,\"protein_code\":\"Mpro-x1348_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1348_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 7.1240 -3.7790 21.3000 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.6910 -4.6610 27.6530 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5330 -4.7400 26.2360 O 0 0 0 0 0 0 0 0 0 0 0 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7.6470 -3.3270 22.0030 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6820 -2.1940 26.2560 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3010 -0.8940 26.8970 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9590 -0.5420 28.0720 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6650 0.6490 28.7160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.7200 1.5030 28.1940 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.0670 1.1700 27.0280 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.3540 -0.0190 26.3760 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 7 1 0\\n 1 11 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 7 8 1 0\\n 11 10 1 0\\n 9 5 1 0\\n 5 12 1 0\\n 9 8 1 0\\n 9 10 1 0\\n 12 6 2 0\\n 12 13 1 0\\n 13 14 2 0\\n 13 18 1 0\\n 14 15 1 0\\n 18 17 2 0\\n 15 16 2 0\\n 16 17 1 0\\nM 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END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":265.08,\"logp\":1.66,\"tpsa\":54.45,\"ha\":18,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":96},{\"id\":19624,\"smiles\":\"CC(=O)N(c1ccc(F)cc1)[C@@H]1C=CS(=O)(=O)C1\",\"cmpd_id\":1655,\"prot_id\":19655,\"protein_code\":\"Mpro-x1375_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1375_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 18 19 0 0 0 0 0 0 0 0999 V2000\\n 5.8540 -4.7140 20.1300 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.6340 -4.3200 20.9880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.9340 -3.6510 20.5950 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3730 -4.4760 22.3330 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.4450 -4.5020 23.2870 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.9100 -3.3190 23.8570 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.9360 -3.3560 24.7880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.4700 -4.5690 25.1250 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.0380 -5.7480 24.5880 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.0090 -5.7160 23.6620 C 0 0 0 0 0 0 0 0 0 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END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":269.05,\"logp\":1.49,\"tpsa\":54.45,\"ha\":18,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":96},{\"id\":19625,\"smiles\":\"CC(=O)N1CCC(C(=O)N2CCCCC2)CC1\",\"cmpd_id\":1656,\"prot_id\":19656,\"protein_code\":\"Mpro-x1380_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1380_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 17 18 0 0 0 0 0 0 0 0999 V2000\\n 6.8400 -4.2570 21.4200 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9230 -3.0210 19.2920 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.5540 -4.9060 19.6780 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3840 -4.1370 20.1500 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3730 -3.4390 26.7260 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 4.7480 -2.7350 25.3300 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7590 -3.3480 22.1200 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.0740 -2.7450 23.3300 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.5410 -3.8480 24.2530 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6320 -4.7770 23.4650 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3720 -5.3490 22.2810 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.8320 -3.2960 25.4700 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7680 -3.7900 27.0160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8490 -5.0060 27.9110 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.1280 -4.7330 29.2160 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.6870 -4.3460 28.9290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.5910 -3.1910 27.9460 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 7 1 0\\n 1 11 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 7 8 1 0\\n 11 10 1 0\\n 5 12 1 0\\n 5 13 1 0\\n 5 17 1 0\\n 9 12 1 0\\n 12 6 2 0\\n 13 14 1 0\\n 17 16 1 0\\n 8 9 1 0\\n 9 10 1 0\\n 14 15 1 0\\n 15 16 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":238.17,\"logp\":1.26,\"tpsa\":40.62,\"ha\":17,\"hacc\":2,\"hdon\":0,\"rots\":1,\"rings\":2,\"velec\":96},{\"id\":19626,\"smiles\":\"CC(=O)N[C@H](C)c1cccc(Cl)c1\",\"cmpd_id\":1635,\"prot_id\":19657,\"protein_code\":\"Mpro-x1382_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1382_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 13 13 0 0 0 0 0 0 0 0999 V2000\\n 13.8010 -1.8510 21.3570 Cl 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7170 -1.2340 23.5700 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.8850 -2.0090 22.9650 C 0 0 1 0 0 0 0 0 0 0 0 0\\n 8.5350 -2.4800 21.6120 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.1830 -1.7020 20.5790 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.1140 -0.4700 20.6430 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8460 -2.3760 19.2470 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.2140 -1.2700 22.9860 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.4290 -0.1230 23.7410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.6680 0.4950 23.7420 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.7160 -0.0250 23.0200 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.5030 -1.1670 22.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.2770 -1.7870 22.2700 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 12 1 0\\n 12 11 1 0\\n 12 13 2 0\\n 3 2 1 6\\n 3 4 1 0\\n 3 8 1 0\\n 4 5 1 0\\n 8 9 2 0\\n 8 13 1 0\\n 5 6 2 0\\n 5 7 1 0\\n 9 10 1 0\\n 10 11 2 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":197.06,\"logp\":2.54,\"tpsa\":29.1,\"ha\":13,\"hacc\":1,\"hdon\":1,\"rots\":2,\"rings\":1,\"velec\":70},{\"id\":19627,\"smiles\":\"CC(=O)Nc1cccc(N2CCCC2=O)c1\",\"cmpd_id\":1657,\"prot_id\":19658,\"protein_code\":\"Mpro-x1384_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1384_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 16 17 0 0 0 0 0 0 0 0999 V2000\\n 6.6430 -3.6380 21.8380 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.2370 -3.2670 20.1310 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.0160 -4.0360 19.6800 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.8420 -3.6930 20.5100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.5830 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9.2370 -6.2330 26.2380 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.4450 -5.4640 27.1100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5180 -3.7170 23.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3300 -3.2370 22.2400 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.5240 -6.0480 28.6320 Br 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.3710 -3.8200 26.6380 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 6 1 0\\n 1 14 1 0\\n 4 2 1 0\\n 4 3 2 0\\n 6 7 1 0\\n 14 13 1 0\\n 5 7 1 0\\n 5 8 1 0\\n 5 13 1 0\\n 8 9 1 0\\n 9 10 2 0\\n 9 16 1 0\\n 10 11 1 0\\n 16 12 1 0\\n 11 12 2 0\\n 12 15 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":302.01,\"logp\":2.17,\"tpsa\":23.55,\"ha\":16,\"hacc\":3,\"hdon\":0,\"rots\":2,\"rings\":2,\"velec\":88},{\"id\":19629,\"smiles\":\"CC(=O)N1CCN(Cc2ccsc2)CC1\",\"cmpd_id\":1659,\"prot_id\":19660,\"protein_code\":\"Mpro-x1386_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1386_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 15 16 0 0 0 0 0 0 0 0999 V2000\\n 6.9480 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0\\n 8.7780 -3.2480 23.4500 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.3260 -2.3580 22.3390 C 0 0 2 0 0 0 0 0 0 0 0 0\\n 10.2900 -1.2970 22.8290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.5740 -1.2050 22.3080 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.4550 -0.2370 22.7590 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.0650 0.6580 23.7290 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 10.7960 0.5850 24.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.9130 -0.3860 23.8080 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.2160 -1.7150 21.5120 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 2 4 1 0\\n 4 5 1 0\\n 4 19 1 0\\n 5 6 1 0\\n 19 12 1 0\\n 6 7 1 0\\n 6 11 2 0\\n 7 8 2 0\\n 11 10 1 0\\n 11 12 1 0\\n 8 9 1 0\\n 9 10 2 0\\n 12 13 1 1\\n 13 14 2 0\\n 13 18 1 0\\n 14 15 1 0\\n 18 17 2 0\\n 15 16 2 0\\n 16 17 1 0\\nM 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4.6270 -1.9750 26.9090 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.2720 -4.9520 23.1120 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3120 -5.3940 22.1070 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.4140 -3.2930 22.1010 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4660 -2.6850 23.1100 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.3480 -4.1560 19.9800 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9020 -3.0090 19.1710 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 8.5300 -3.3680 18.4470 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 9 1 0\\n 1 12 1 0\\n 1 15 1 0\\n 2 3 1 0\\n 3 4 1 0\\n 4 7 1 0\\n 4 11 1 0\\n 5 13 1 0\\n 5 14 1 0\\n 5 16 1 0\\n 6 16 1 0\\n 7 8 1 0\\n 8 9 1 0\\n 9 10 1 0\\n 10 11 1 0\\n 12 13 1 0\\n 14 15 1 0\\n 16 17 1 0\\n 17 18 1 0\\nM 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5.8320 -5.0030 23.4840 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4970 -5.5030 22.2260 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.8220 -3.4540 22.0400 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.2160 -2.9230 23.3180 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4010 -4.2150 20.1260 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.9500 -3.0830 19.3000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 4 1 0\\n 1 8 1 0\\n 1 9 1 0\\n 4 2 1 0\\n 4 7 1 0\\n 9 3 2 0\\n 10 9 1 0\\n 5 12 1 0\\n 5 13 1 0\\n 5 15 1 0\\n 12 11 1 0\\n 13 14 1 0\\n 15 6 2 0\\n 15 16 1 0\\n 10 11 1 0\\n 10 14 1 0\\nM END\\n\",\"x_com\":null,\"y_com\":null,\"z_com\":null,\"mw\":226.17,\"logp\":1.11,\"tpsa\":40.62,\"ha\":16,\"hacc\":2,\"hdon\":0,\"rots\":2,\"rings\":1,\"velec\":92},{\"id\":19636,\"smiles\":\"CC(=O)Nc1cccnc1Cl\",\"cmpd_id\":1666,\"prot_id\":19667,\"protein_code\":\"Mpro-x1478_0\",\"mol_type\":\"PR\",\"molecule_protein\":\"/media/pdbs/Mpro-x1478_0_apo.pdb\",\"lig_id\":\"LIG\",\"chain_id\":\"Z\",\"sdf_info\":\"\\n RDKit 3D\\n\\n 11 11 0 0 0 0 0 0 0 0999 V2000\\n 7.3520 -3.1040 21.3910 N 0 0 0 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27.8180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6590 -4.5960 26.7110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4790 -5.1940 25.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9660 -4.2170 24.9800 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4510 -3.0160 25.3790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6570 -1.7460 24.8550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5710 -1.5440 23.6580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2480 -0.1870 23.7600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8080 0.3620 24.8710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3750 1.6510 24.6890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2660 2.1250 23.4180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9140 3.8440 22.7370 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4580 0.9430 22.5040 S 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7790 -1.6050 22.4210 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0630 -2.8920 22.4320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1640 -3.0510 21.2140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3840 -1.8310 20.9550 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1040 -1.9620 20.4040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6680 -3.0520 20.1540 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2680 -0.7250 20.1230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8010 0.0170 18.5950 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8900 -0.4840 21.2650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8130 -0.4950 22.4750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0320 -0.6370 25.4160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1940 -0.8130 26.5130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0000 -2.0930 27.0230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6240 -3.2050 26.4630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 32 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 10 32 2 0\n 11 12 1 0\n 11 29 2 0\n 12 13 1 0\n 12 19 1 0\n 13 14 2 0\n 13 18 1 0\n 14 15 1 0\n 15 16 2 0\n 16 17 1 0\n 16 18 1 0\n 19 20 1 0\n 19 28 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 22 27 1 0\n 23 24 2 0\n 23 25 1 0\n 25 26 1 0\n 27 28 1 0\n 29 30 1 0\n 30 31 2 0\n 31 32 1 0\nM CHG 1 19 1\nM END\n","name":"PAU-WEI-f734c343-1","smiles":"CC(=O)NCCc1c[nH]c2c(C(c3ccc(Br)s3)[NH+]3CCN(C(=O)CCl)CC3)cccc12","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3928,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26098,26135,26159,26172]},{"id":3,"sdf_info":"MAK-UNK-af83ef51-21\n RDKit 3D\n\n 30 32 0 0 1 0 0 0 0 0999 V2000\n 8.1050 6.9660 22.9040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3140 6.3560 23.5930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7210 5.1360 22.8800 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8490 4.5110 23.5840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9430 3.0400 23.2140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1080 2.3870 23.9410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2000 0.9180 23.5620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2390 0.4850 22.7450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3160 -0.8610 22.4020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3700 -1.7700 22.8640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3390 -1.3160 23.6800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2970 -2.2950 24.1960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6030 -2.9170 23.0590 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5080 -3.7290 23.6150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6820 -4.3910 22.5220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3580 -3.4460 21.4430 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1400 -3.5950 20.7680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3890 -4.4790 21.0750 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7710 -2.6380 19.6470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8320 -0.9640 20.2510 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2560 -2.3460 21.0550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0500 -1.8230 22.2430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2440 0.0260 24.0350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4000 3.0980 23.5700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3160 4.5700 23.9400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5250 5.2310 23.5980 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1450 5.2190 23.2210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0620 6.5930 23.5700 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9500 6.7180 24.9800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8600 6.8180 26.1120 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 4 27 1 0\n 5 6 1 0\n 6 7 1 0\n 6 24 1 0\n 7 8 2 0\n 7 23 1 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 1 0\n 11 23 2 0\n 12 13 1 0\n 13 14 1 0\n 13 22 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 21 1 0\n 17 18 2 0\n 17 19 1 0\n 19 20 1 0\n 21 22 1 0\n 24 25 1 0\n 25 26 1 0\n 25 27 1 0\n 27 28 1 0\n 28 29 1 0\n 29 30 3 0\nM CHG 2 3 1 13 1\nM END\n","name":"MAK-UNK-af83ef51-21","smiles":"CC[NH2+]C1CC(c2cccc(C[NH+]3CCN(C(=O)CCl)CC3)c2)CC(O)C1OC#N","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3929,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26090,26091,26093,26097,26098,26103,26119]},{"id":21,"sdf_info":"HAR-NEW-972ef1cc-1\n RDKit 3D\n\n 21 23 0 0 1 0 0 0 0 0999 V2000\n 14.0810 4.9350 23.7950 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6350 4.6730 23.8390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3230 3.4160 23.0430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7000 2.1750 23.8350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5550 0.9880 22.8940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1870 0.9560 22.2270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5530 -0.0990 21.6230 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3620 0.3470 21.1240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3560 -0.4940 20.3550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2450 0.3810 19.7900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2900 -0.5200 19.0180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6520 -1.5880 19.8970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6490 -2.2640 20.7450 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4590 -3.6200 21.0360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5010 -4.1980 20.6020 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4650 -4.3600 21.9030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0150 -6.0790 21.9980 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8320 -1.5760 21.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2120 1.6690 21.4260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3700 2.0440 22.1450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8190 3.3510 22.7900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 1 0\n 3 21 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 6 20 2 0\n 7 8 1 0\n 8 9 1 0\n 8 19 2 0\n 9 10 1 0\n 9 18 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 18 1 0\n 14 15 2 0\n 14 16 1 0\n 16 17 1 0\n 19 20 1 0\n 20 21 1 0\nM CHG 1 1 1\nM END\n","name":"HAR-NEW-972ef1cc-1","smiles":"[NH3+]CC1CCc2[nH]c(C3CCCN(C(=O)CCl)C3)cc2C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3947,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26092,26125,26128]},{"id":22,"sdf_info":"PAU-WEI-b9b69149-4\n RDKit 3D\n\n 27 29 0 0 1 0 0 0 0 0999 V2000\n 14.3040 -1.5190 20.4910 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6970 -1.1760 21.3930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8880 -0.7170 22.5950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2160 0.4780 23.2270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4700 0.8900 24.3270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4080 0.1240 24.7970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0970 -1.0680 24.1500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9400 -1.9190 24.6490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8830 -1.0210 25.2710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7980 -1.2980 26.7630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3120 -2.7210 26.9880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2100 -3.7790 26.8870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7610 -5.0790 27.0930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4250 -5.3140 27.3980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5380 -4.2500 27.4960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9730 -2.9440 27.2920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3540 -2.6580 23.5220 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2360 -3.4500 24.0610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5150 -4.2290 22.9720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2570 -3.3910 21.7900 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1010 -3.6340 21.0390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3470 -4.5100 21.3650 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8000 -2.7900 19.8120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8040 -1.0670 20.2620 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1580 -2.3030 21.3760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8420 -1.6560 22.5710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8300 -1.4980 23.0490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 2 0\n 3 27 1 0\n 4 5 1 0\n 5 6 2 0\n 6 7 1 0\n 7 8 1 0\n 7 27 2 0\n 8 9 1 0\n 8 17 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 2 0\n 11 16 1 0\n 12 13 1 0\n 13 14 2 0\n 14 15 1 0\n 15 16 2 0\n 17 18 1 0\n 17 26 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 20 25 1 0\n 21 22 2 0\n 21 23 1 0\n 23 24 1 0\n 25 26 1 0\nM CHG 1 17 1\nM END\n","name":"PAU-WEI-b9b69149-4","smiles":"N#Cc1cccc(C(CCc2ccccc2)[NH+]2CCN(C(=O)CCl)CC2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3948,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26098,26130,26169,26172]},{"id":23,"sdf_info":"BOG-INS-8ebd826b-1\n RDKit 3D\n\n 29 32 0 0 1 0 0 0 0 0999 V2000\n 5.5010 -3.7720 21.5900 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3690 -2.9440 21.5550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1750 -1.6740 20.7420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5010 -2.0870 19.1480 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5600 -3.1480 22.2620 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7220 -4.3830 23.0440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5760 -4.1310 24.2760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7400 -3.3810 23.9560 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3810 -2.0750 23.5240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6170 -1.2140 23.3210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6740 -1.7320 22.5820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8080 -0.9550 22.3850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8420 -1.4320 21.6980 F 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8840 0.3310 22.9090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8200 0.8460 23.6460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7090 0.0680 23.8590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7900 0.9010 24.7260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1620 2.2330 24.4230 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5680 2.1700 24.3320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0790 3.3310 23.4940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5650 4.6380 24.0730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4000 5.4000 24.8820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9170 6.5950 25.4060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7150 7.3460 26.1940 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6240 7.0290 25.1330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8100 6.2480 24.3200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5710 6.6540 24.0520 F 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2680 5.0500 23.7840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6160 -2.1260 22.2110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 29 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 9 29 1 0\n 10 11 2 0\n 10 16 1 0\n 11 12 1 0\n 12 13 1 0\n 12 14 2 0\n 14 15 1 0\n 15 16 2 0\n 15 19 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 21 22 2 0\n 21 28 1 0\n 22 23 1 0\n 23 24 1 0\n 23 25 2 0\n 25 26 1 0\n 26 27 1 0\n 26 28 2 0\nM END\n","name":"BOG-INS-8ebd826b-1","smiles":"O=C(CCl)N1CCOC(c2cc(F)cc3c2COC3Cc2cc(O)cc(F)c2)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3949,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26128]},{"id":4,"sdf_info":"JAN-LUN-04aedcc0-7\n RDKit 3D\n\n 38 41 0 0 1 0 0 0 0 0999 V2000\n 12.7680 5.1840 22.3860 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2780 5.1670 23.4830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5180 5.0600 23.5940 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4110 5.2760 24.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9620 4.9990 24.3600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4110 6.1650 23.5560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9330 5.9370 23.2810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9880 6.9150 23.5830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6890 6.6930 23.3300 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2600 5.5430 22.7880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1630 4.5340 22.4680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7450 3.3250 21.9000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6580 2.6670 22.4130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0640 3.1280 23.3490 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2480 1.4840 21.8580 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9410 0.9460 20.7660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5150 1.2170 19.4700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2130 0.6750 18.3960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8000 0.9370 17.1370 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3270 -0.1320 18.5990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7480 -0.3980 19.8980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0560 0.1400 20.9780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5220 -0.1560 22.3970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8420 -1.3790 22.9830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2090 -2.5480 22.1680 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3180 -3.1800 21.2920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2010 -2.7600 21.1660 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7660 -4.3980 20.5000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 -5.8700 21.2470 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5840 -3.0300 22.3500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4640 -1.7970 22.4810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8300 -2.0310 22.5750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7200 -0.9680 22.6380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2360 0.3350 22.6140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1000 1.3710 22.6550 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8740 0.5980 22.5400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0000 -0.4830 22.4810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5160 4.7360 22.7180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 38 1 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 1 0\n 11 38 2 0\n 12 13 1 0\n 13 14 2 0\n 13 15 1 0\n 15 16 1 0\n 16 17 2 0\n 16 22 1 0\n 17 18 1 0\n 18 19 1 0\n 18 20 2 0\n 20 21 1 0\n 21 22 2 0\n 22 23 1 0\n 23 24 1 0\n 23 37 1 0\n 24 25 1 0\n 25 26 1 0\n 25 30 1 0\n 26 27 2 0\n 26 28 1 0\n 28 29 1 0\n 30 31 1 0\n 31 32 2 0\n 31 37 1 0\n 32 33 1 0\n 33 34 2 0\n 34 35 1 0\n 34 36 1 0\n 36 37 2 0\nM CHG 1 3 -1\nM END\n","name":"JAN-LUN-04aedcc0-7","smiles":"O=C([O-])CCCc1cncc(NC(=O)Nc2cc(O)ccc2C2CN(C(=O)CCl)Cc3ccc(O)cc32)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3930,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26092,26108,26109,26116,26174,26176]},{"id":5,"sdf_info":"HAN-NEW-5f56c3bc-4\n RDKit 3D\n\n 31 33 0 0 1 0 0 0 0 0999 V2000\n 13.3490 5.9830 22.0770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7660 5.3700 23.4040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7980 4.7640 23.4870 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9630 5.5090 24.5060 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6990 6.2520 24.4050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7410 5.5000 23.4950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4750 4.1180 24.0700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4170 3.7860 24.8660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5340 2.4630 25.1750 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6570 1.9710 24.5720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1850 0.6860 24.5970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4910 -0.4180 25.3770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9590 -1.4640 24.4110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3510 -2.6160 25.1950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6770 -3.5820 24.2340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6310 -2.8240 23.4330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0000 -3.7760 22.5080 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4560 -3.3390 21.2950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9430 -4.1260 20.5480 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5160 -1.8660 20.9220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8000 -1.6330 19.3090 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8970 -5.2020 22.8500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8060 -5.3100 24.3630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9990 -4.6780 24.9450 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4660 -5.1510 26.1770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7000 -4.5310 26.8110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8910 -6.0470 26.7320 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3560 0.3870 23.9100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9980 1.3930 23.1940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4540 2.6730 23.1810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2810 2.9750 23.8670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 31 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 10 31 2 0\n 11 12 1 0\n 11 28 2 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 15 24 1 0\n 16 17 1 0\n 17 18 1 0\n 17 22 1 0\n 18 19 2 0\n 18 20 1 0\n 20 21 1 0\n 22 23 1 0\n 23 24 1 0\n 24 25 1 0\n 25 26 1 0\n 25 27 2 0\n 28 29 1 0\n 29 30 2 0\n 30 31 1 0\nM END\n","name":"HAN-NEW-5f56c3bc-4","smiles":"CC(=O)NCCc1c[nH]c2c(CCCC3CN(C(=O)CCl)CCN3C(C)=O)cccc12","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3931,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26090,26091,26092,26110,26114,26168,26181]},{"id":6,"sdf_info":"PAU-WEI-b9b69149-8\n RDKit 3D\n\n 35 38 0 0 1 0 0 0 0 0999 V2000\n 13.8670 6.0220 22.5120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9470 4.8700 22.8790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7580 5.0310 22.8900 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4750 3.6460 23.1970 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5850 2.5310 23.5520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2950 1.2130 23.2910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2840 0.0780 23.3210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1280 -0.8650 22.3470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1250 -1.7010 22.7410 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6600 -1.2840 23.9560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6490 -1.8160 24.7480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8830 -3.0480 24.2960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7190 -4.2900 24.5580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7050 -4.6060 26.0440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2960 -4.9900 26.4670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3550 -5.3320 25.5000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0680 -5.6820 25.8920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7360 -5.6860 27.2440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3260 -6.0670 27.6660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6780 -5.3460 28.2100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9660 -4.9950 27.8180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5950 -2.9450 22.8590 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7130 -4.0730 22.5190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3160 -4.0500 21.0500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9110 -2.7020 20.6220 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9340 -2.5680 19.6310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4370 -3.5450 19.1430 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5000 -1.1850 19.1730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9390 -0.1970 18.8260 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4900 -1.4780 21.2000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8640 -1.6840 22.6600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3230 -1.2330 25.9670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0200 -0.1040 26.3880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0280 0.4130 25.5810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3580 -0.1690 24.3600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 35 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 10 35 2 0\n 11 12 1 0\n 11 32 2 0\n 12 13 1 0\n 12 22 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 2 0\n 15 21 1 0\n 16 17 1 0\n 17 18 2 0\n 18 19 1 0\n 18 20 1 0\n 20 21 2 0\n 22 23 1 0\n 22 31 1 0\n 23 24 1 0\n 24 25 1 0\n 25 26 1 0\n 25 30 1 0\n 26 27 2 0\n 26 28 1 0\n 28 29 1 0\n 30 31 1 0\n 32 33 1 0\n 33 34 2 0\n 34 35 1 0\nM END\n","name":"PAU-WEI-b9b69149-8","smiles":"CC(=O)NCCc1c[nH]c2c(C(CCc3ccc(C)cc3)N3CCN(C(=O)CCl)CC3)cccc12","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3932,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26098,26130,26169,26172]},{"id":7,"sdf_info":"DAR-DIA-fb20be43-16\n RDKit 3D\n\n 29 31 0 0 0 0 0 0 0 0999 V2000\n 14.5250 -0.1240 23.3350 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5060 0.3670 23.1950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1470 1.0210 23.0080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7780 2.0810 23.8310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5350 2.6820 23.6620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6690 2.2230 22.6750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3180 2.9020 22.5180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4130 4.2940 22.9820 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5460 5.2380 22.4980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7090 4.9290 21.6950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6360 6.5630 22.9400 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6970 7.5630 22.4090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3740 8.6180 23.4560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5500 9.0810 24.1070 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1600 8.0340 24.8500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6530 6.9180 23.9420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0460 1.1620 21.8570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1220 0.6370 20.7690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2470 -0.4010 21.3290 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3350 -0.8170 20.2520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3960 -1.9240 20.7090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1180 -2.9720 21.4480 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6700 -4.2940 21.3650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7080 -4.5600 20.6980 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 -5.3930 22.1200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2120 -6.4740 22.8880 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3050 -2.6900 22.2710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1110 -1.5350 21.6950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2880 0.5550 22.0190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 2 0\n 3 29 1 0\n 4 5 1 0\n 5 6 2 0\n 6 7 1 0\n 6 17 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 2 0\n 9 11 1 0\n 11 12 1 0\n 11 16 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 17 18 1 0\n 17 29 2 0\n 18 19 1 0\n 19 20 1 0\n 19 28 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 22 27 1 0\n 23 24 2 0\n 23 25 1 0\n 25 26 1 0\n 27 28 1 0\nM END\n","name":"DAR-DIA-fb20be43-16","smiles":"N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3933,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26097,26098,26135]},{"id":8,"sdf_info":"DAR-DIA-caba39e3-12\n RDKit 3D\n\n 32 35 0 0 1 0 0 0 0 0999 V2000\n 14.4770 -1.7860 21.1120 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6000 -1.4350 21.7500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4310 -0.9670 22.6010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5250 0.1560 23.4160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4810 0.5520 24.1590 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3170 -0.1150 24.1430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1540 0.3630 24.9980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2570 1.8160 25.1950 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0220 2.6680 24.1480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7320 2.2280 23.0700 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1190 4.0520 24.3370 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8630 4.9510 23.2010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2360 6.2560 23.6680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9140 6.7820 24.8020 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7760 5.9130 25.9190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4520 4.5730 25.6710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1610 -1.2450 23.3480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8560 -2.0260 23.3040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6770 -2.4820 21.8680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4460 -3.2780 21.8390 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2240 -2.7980 21.3600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2550 -3.5060 21.3730 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1210 -1.3800 20.8230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7990 -1.4300 19.0740 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6400 -4.6310 22.3760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3710 -4.4900 23.7020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4700 -5.6280 24.4870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1310 -5.5980 25.7100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7000 -4.4090 26.1540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6010 -3.2660 25.3680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9420 -3.2920 24.1440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2320 -1.6720 22.5700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 2 0\n 3 32 1 0\n 4 5 1 0\n 5 6 2 0\n 6 7 1 0\n 6 17 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 2 0\n 9 11 1 0\n 11 12 1 0\n 11 16 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 17 18 1 0\n 17 32 2 0\n 18 19 1 0\n 18 31 1 0\n 19 20 1 0\n 20 21 1 0\n 20 25 1 0\n 21 22 2 0\n 21 23 1 0\n 23 24 1 0\n 25 26 1 0\n 26 27 2 0\n 26 31 1 0\n 27 28 1 0\n 28 29 2 0\n 29 30 1 0\n 30 31 2 0\nM END\n","name":"DAR-DIA-caba39e3-12","smiles":"N#Cc1cnc(CNC(=O)N2CCOCC2)c(C2CN(C(=O)CCl)Cc3ccccc32)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3934,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26097,26098,26135,26159,26174]},{"id":63,"sdf_info":"DAN-LON-a5fc619e-10\n RDKit 3D\n\n 25 27 0 0 1 0 0 0 0 0999 V2000\n 5.4990 -4.6410 21.2740 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2710 -5.0920 22.0740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1020 -6.5180 22.5740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9760 -6.5340 23.9520 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3280 -4.3050 22.5490 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2530 -4.9020 23.5260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8010 -3.8630 24.4940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1990 -2.6240 23.8040 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7260 -1.7110 24.8280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8980 -0.9300 24.2560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2350 0.3090 24.7900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3100 1.0100 24.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0470 0.4860 23.1970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6930 -0.7550 22.6760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6290 -1.4320 21.3220 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6210 -1.4720 23.1980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0020 -2.0400 23.1810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4820 -2.9240 22.0580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1740 -2.3280 21.5620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4660 -1.2680 20.5130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8000 -1.3040 19.2920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0710 -0.3330 18.3340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0010 0.6660 18.6010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6600 0.6940 19.8240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 -0.2730 20.7900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 18 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 17 1 0\n 9 10 1 0\n 10 11 2 0\n 10 16 1 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 14 15 1 0\n 14 16 2 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 2 0\n 20 25 1 0\n 21 22 1 0\n 22 23 2 0\n 23 24 1 0\n 24 25 2 0\nM CHG 1 8 1\nM END\n","name":"DAN-LON-a5fc619e-10","smiles":"O=C(CCl)N1CC[NH+](Cc2cccc(Cl)c2)CC1Cc1ccccc1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3987,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26130]},{"id":9,"sdf_info":"PAU-WEI-b9b69149-7\n RDKit 3D\n\n 34 37 0 0 1 0 0 0 0 0999 V2000\n 13.8930 6.0430 22.5380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9600 4.8950 22.8890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7730 5.0660 22.8930 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4760 3.6650 23.2020 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5740 2.5540 23.5420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2980 1.2340 23.3380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2920 0.0940 23.3700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1560 -0.8640 22.4080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1500 -1.7000 22.7980 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6640 -1.2660 23.9990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6430 -1.7910 24.7820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8900 -3.0330 24.3370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7370 -4.2650 24.6090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7000 -4.5880 26.0930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2830 -4.9680 26.4940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9140 -4.9360 27.8340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6170 -5.2850 28.1960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6990 -5.6600 27.2200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0790 -5.6870 25.8840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3730 -5.3410 25.5090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6040 -2.9430 22.8990 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7330 -4.0810 22.5640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3390 -4.0720 21.0950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9230 -2.7290 20.6560 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9460 -2.6120 19.6630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4590 -3.5960 19.1800 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5010 -1.2360 19.1940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9320 -0.2360 18.8460 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4880 -1.4970 21.2280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8620 -1.6900 22.6900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2940 -1.1910 25.9870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9790 -0.0530 26.4020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9980 0.4570 25.6040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3500 -0.1420 24.3980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 34 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 10 34 2 0\n 11 12 1 0\n 11 31 2 0\n 12 13 1 0\n 12 21 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 2 0\n 15 20 1 0\n 16 17 1 0\n 17 18 2 0\n 18 19 1 0\n 19 20 2 0\n 21 22 1 0\n 21 30 1 0\n 22 23 1 0\n 23 24 1 0\n 24 25 1 0\n 24 29 1 0\n 25 26 2 0\n 25 27 1 0\n 27 28 1 0\n 29 30 1 0\n 31 32 1 0\n 32 33 2 0\n 33 34 1 0\nM END\n","name":"PAU-WEI-b9b69149-7","smiles":"CC(=O)NCCc1c[nH]c2c(C(CCc3ccccc3)N3CCN(C(=O)CCl)CC3)cccc12","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3935,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26098,26130,26169,26172]},{"id":10,"sdf_info":"TAM-UNI-d1c3dd9f-20\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n 8.6410 6.1530 22.8740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9270 5.9010 23.6450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0660 6.3570 24.7460 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9270 5.1520 23.0820 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1710 4.9080 23.8270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8840 3.7000 23.2420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1090 2.4380 23.5870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9550 2.4160 24.3120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5960 1.1040 24.3860 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3890 0.6680 25.1020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5020 0.3090 23.7320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5630 -1.0740 23.5410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5160 -2.0410 24.0770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7760 -2.6320 22.9550 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7320 -3.4910 23.5380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8700 -4.1350 22.4620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4700 -3.1580 21.4360 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2340 -3.3090 20.8000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5160 -4.2240 21.0940 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7990 -2.3120 19.7380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8040 -0.6710 20.4260 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3160 -2.0170 21.0530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1370 -1.5200 22.2330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6080 -1.6510 22.8250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6000 -0.8330 22.2950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5160 0.5410 22.4950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4700 1.1240 23.2100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 27 1 0\n 8 9 1 0\n 9 10 1 0\n 9 11 1 0\n 11 12 1 0\n 11 27 2 0\n 12 13 1 0\n 12 24 2 0\n 13 14 1 0\n 14 15 1 0\n 14 23 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 17 22 1 0\n 18 19 2 0\n 18 20 1 0\n 20 21 1 0\n 22 23 1 0\n 24 25 1 0\n 25 26 2 0\n 26 27 1 0\nM END\n","name":"TAM-UNI-d1c3dd9f-20","smiles":"CC(=O)NCCc1cn(C)c2c(CN3CCN(C(=O)CCl)CC3)cccc12","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3936,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26119,26170,26173,26174]},{"id":11,"sdf_info":"MAK-UNK-af83ef51-19\n RDKit 3D\n\n 30 32 0 0 1 0 0 0 0 0999 V2000\n 12.4120 8.1070 26.5180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0650 6.6690 26.1700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2600 6.6430 24.9400 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8060 5.2690 24.6800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0020 4.3720 24.4050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5380 2.9500 24.1330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6560 2.1140 23.8730 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4680 0.8150 23.5580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3580 0.1820 22.6950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1710 -1.1560 22.3620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0970 -1.8620 22.8930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2140 -1.2170 23.7540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0360 -1.9780 24.3400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5220 -2.9280 23.3430 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6030 -3.8370 24.0480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9650 -4.8440 23.1040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4840 -4.2000 21.8720 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3450 -4.7210 21.2470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9280 -4.2160 20.2410 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6350 -5.9260 21.8430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4190 -5.3750 23.0220 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1450 -3.0250 21.2810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7770 -2.1410 22.3460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3900 0.1200 24.0940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5910 2.9300 22.9440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3940 3.8260 23.2240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8560 5.2490 23.4940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7380 6.0850 23.7540 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8940 6.1160 22.6130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2160 6.1400 21.6960 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 4 27 1 0\n 5 6 1 0\n 6 7 1 0\n 6 25 1 0\n 7 8 1 0\n 8 9 2 0\n 8 24 1 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 12 24 2 0\n 13 14 1 0\n 14 15 1 0\n 14 23 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 17 22 1 0\n 18 19 2 0\n 18 20 1 0\n 20 21 1 0\n 22 23 1 0\n 25 26 1 0\n 26 27 1 0\n 27 28 1 0\n 28 29 1 0\n 29 30 3 0\nM CHG 2 3 1 14 1\nM END\n","name":"MAK-UNK-af83ef51-19","smiles":"CC[NH2+]C1CC(Oc2cccc(C[NH+]3CCN(C(=O)CCl)CC3)c2)CCC1OC#N","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3937,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26090,26091,26093,26097,26098,26103,26119]},{"id":12,"sdf_info":"NIR-THE-c331be7a-3\n RDKit 3D\n\n 30 33 0 0 1 0 0 0 0 0999 V2000\n 7.6000 6.6630 21.5720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2700 6.3890 22.9090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6700 6.5770 23.9300 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5590 5.9260 22.9470 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2070 5.6620 24.2400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1500 4.4780 24.1010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3440 3.2150 23.8440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9820 3.1360 23.8850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6420 1.8460 23.6030 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7870 1.1320 23.3880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9640 -0.2120 23.0740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7560 -1.1230 22.9200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7460 -1.5830 21.4740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6120 -2.5020 21.3420 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3910 -2.1480 20.7620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5030 -2.9520 20.6930 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1870 -0.7430 20.2170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 -0.8030 18.4400 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8990 -3.8320 21.8940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4970 -3.6260 23.2780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6480 -4.7550 24.0690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1970 -4.6660 25.3440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6000 -3.4280 25.8330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4490 -2.2950 25.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9020 -2.3790 23.7650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2360 -0.7460 22.8960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3900 -2.0330 22.5960 F 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3470 0.0790 23.0370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1650 1.4220 23.3520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8890 1.9480 23.5270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 30 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 10 30 2 0\n 11 12 1 0\n 11 26 2 0\n 12 13 1 0\n 12 25 1 0\n 13 14 1 0\n 14 15 1 0\n 14 19 1 0\n 15 16 2 0\n 15 17 1 0\n 17 18 1 0\n 19 20 1 0\n 20 21 2 0\n 20 25 1 0\n 21 22 1 0\n 22 23 2 0\n 23 24 1 0\n 24 25 2 0\n 26 27 1 0\n 26 28 1 0\n 28 29 2 0\n 29 30 1 0\nM END\n","name":"NIR-THE-c331be7a-3","smiles":"CC(=O)NCCc1c[nH]c2c(C3CN(C(=O)CCl)Cc4ccccc43)c(F)ccc12","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3938,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26097,26098,26137,26174]},{"id":13,"sdf_info":"TAM-UNI-d1c3dd9f-7\n RDKit 3D\n\n 30 33 0 0 1 0 0 0 0 0999 V2000\n 5.4920 -3.1730 20.9060 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4920 -2.5100 20.9160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4760 -1.1020 20.3440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8010 -1.1380 18.6970 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6720 -3.0320 21.4540 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7830 -4.3790 22.0270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4670 -4.2390 23.3790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4840 -5.3610 24.1920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0980 -5.3310 25.4390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7030 -4.1580 25.8790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6860 -3.0310 25.0650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0750 -3.0570 23.8160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0800 -1.8100 22.9460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4160 -1.0870 23.0240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5710 -1.7310 22.5910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7880 -1.0630 22.6670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8620 0.2320 23.1670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6960 0.8580 23.5940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7560 2.2750 24.1440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4540 2.9300 23.9540 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3950 4.2700 23.6750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4060 4.9090 23.5850 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1540 4.8930 23.4950 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1110 6.3330 23.1960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9330 6.6670 22.2930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7400 6.0380 22.7420 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8520 4.6240 22.6520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9270 4.0880 23.5860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4680 0.2080 23.5270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9360 -2.2910 21.5140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 30 1 0\n 6 7 1 0\n 7 8 1 0\n 7 12 2 0\n 8 9 2 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 30 1 0\n 14 15 2 0\n 14 29 1 0\n 15 16 1 0\n 16 17 2 0\n 17 18 1 0\n 18 19 1 0\n 18 29 2 0\n 19 20 1 0\n 20 21 1 0\n 21 22 2 0\n 21 23 1 0\n 23 24 1 0\n 23 28 1 0\n 24 25 1 0\n 25 26 1 0\n 26 27 1 0\n 27 28 1 0\nM END\n","name":"TAM-UNI-d1c3dd9f-7","smiles":"O=C(CCl)N1Cc2ccccc2C(c2cccc(CNC(=O)N3CCOCC3)c2)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3939,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26119,26170,26173,26174]},{"id":14,"sdf_info":"DAR-DIA-caba39e3-13\n RDKit 3D\n\n 31 34 0 0 1 0 0 0 0 0999 V2000\n 5.3760 -3.3390 21.2290 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3680 -2.6640 21.2320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3220 -1.2450 20.6890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7990 -1.2780 18.9870 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5650 -3.1810 21.7350 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7040 -4.5380 22.2790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4150 -4.4150 23.6190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4620 -5.5530 24.4090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1010 -5.5400 25.6440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7010 -4.3680 26.0950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6530 -3.2250 25.3030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0170 -3.2340 24.0670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9880 -1.9700 23.2220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3160 -1.2320 23.2870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3700 -1.6770 22.4950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5900 -1.0120 22.5460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6010 -1.4340 21.7900 F 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7180 0.0850 23.3920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6880 0.4960 24.1470 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5010 -0.1280 24.1160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3580 0.3680 24.9870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4720 1.8230 25.1630 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1310 2.6660 24.1390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7390 2.2170 23.0970 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2400 4.0510 24.3070 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8690 4.9410 23.1950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2850 6.2460 23.7140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0690 6.7840 24.7710 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0460 5.9230 25.9020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7000 4.5830 25.5980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8200 -2.4250 21.7840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 31 1 0\n 6 7 1 0\n 7 8 1 0\n 7 12 2 0\n 8 9 2 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 31 1 0\n 14 15 2 0\n 14 20 1 0\n 15 16 1 0\n 16 17 1 0\n 16 18 2 0\n 18 19 1 0\n 19 20 2 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 2 0\n 23 25 1 0\n 25 26 1 0\n 25 30 1 0\n 26 27 1 0\n 27 28 1 0\n 28 29 1 0\n 29 30 1 0\nM END\n","name":"DAR-DIA-caba39e3-13","smiles":"O=C(CCl)N1Cc2ccccc2C(c2cc(F)cnc2CNC(=O)N2CCOCC2)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3940,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26097,26098,26135,26159,26174]},{"id":15,"sdf_info":"DAR-DIA-fb20be43-13\n RDKit 3D\n\n 28 30 0 0 0 0 0 0 0 0999 V2000\n 13.3630 -1.4210 22.0200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3950 -0.1920 22.7320 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3400 0.6460 22.6770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1960 0.2800 21.9760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1220 1.1620 21.9340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8720 0.7630 21.1680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3140 -0.4660 21.7470 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8920 -0.5100 21.3680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2120 -1.7680 21.8870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0320 -2.9650 21.6390 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3950 -4.1870 21.4000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1970 -4.2490 21.3990 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2210 -5.4360 21.1420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7500 -6.7080 22.2950 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5030 -2.9310 21.6240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0170 -1.5920 21.1140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2250 2.3840 22.5930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3530 2.7580 23.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4250 1.8700 23.3300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1480 4.0690 23.8610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1850 4.8050 24.6930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6760 6.1990 25.0200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6800 6.9130 25.8210 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4060 7.2520 27.1200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4450 7.9900 27.9480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3450 6.9670 27.6030 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9670 4.5650 23.5720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2450 3.5360 22.7260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 2 0\n 3 19 1 0\n 4 5 1 0\n 5 6 1 0\n 5 17 2 0\n 6 7 1 0\n 7 8 1 0\n 7 16 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 10 15 1 0\n 11 12 2 0\n 11 13 1 0\n 13 14 1 0\n 15 16 1 0\n 17 18 1 0\n 17 28 1 0\n 18 19 2 0\n 18 20 1 0\n 20 21 1 0\n 20 27 2 0\n 21 22 1 0\n 22 23 1 0\n 23 24 1 0\n 24 25 1 0\n 24 26 2 0\n 27 28 1 0\nM END\n","name":"DAR-DIA-fb20be43-13","smiles":"COc1cc(CN2CCN(C(=O)CCl)CC2)c2c(c1)C(CCNC(C)=O)=CC2","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3941,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26097,26098,26135]},{"id":16,"sdf_info":"BOG-INS-177e97e6-1\n RDKit 3D\n\n 36 40 0 0 1 0 0 0 0 0999 V2000\n 13.6000 -1.4520 21.6920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4820 -0.6780 22.3710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1980 -0.7080 21.8370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1820 0.0030 22.4660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7870 -0.0460 21.8630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4850 -1.4880 21.4860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2740 -1.5720 20.6560 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4430 -2.6940 20.7600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4520 -2.7710 20.0870 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7950 -3.8130 21.7260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7020 -5.3770 20.8820 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9110 -0.4970 19.7200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3620 0.8590 20.2410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6960 0.8100 20.7330 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4440 0.7380 23.6190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4020 1.4880 24.2930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2870 0.7850 24.7250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2070 -0.5250 24.5090 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2530 1.4450 25.3790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3310 2.8110 25.6160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4630 3.4870 25.1760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4950 2.8590 24.4910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7140 3.6120 23.9660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8700 4.9290 24.6950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9820 5.7110 24.0140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5750 6.5600 24.6200 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3410 5.4180 22.5650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3600 6.3990 22.0600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7710 4.9930 22.3800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4980 4.9170 23.5980 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5750 5.6210 24.6060 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7050 7.0230 25.0290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5720 4.9710 25.4690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7310 0.7650 24.1480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7500 0.0550 23.5220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9810 0.0780 24.0240 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 35 1 0\n 3 4 1 0\n 4 5 1 0\n 4 15 2 0\n 5 6 1 0\n 5 14 1 0\n 6 7 1 0\n 7 8 1 0\n 7 12 1 0\n 8 9 2 0\n 8 10 1 0\n 10 11 1 0\n 12 13 1 0\n 13 14 1 0\n 15 16 1 0\n 15 34 1 0\n 16 17 2 0\n 16 22 1 0\n 17 18 1 0\n 17 19 1 0\n 19 20 2 0\n 20 21 1 0\n 21 22 2 0\n 21 33 1 0\n 22 23 1 0\n 23 24 1 0\n 24 25 1 0\n 24 31 1 0\n 25 26 2 0\n 25 27 1 0\n 27 28 1 0\n 27 29 1 0\n 28 29 1 0\n 29 30 1 0\n 31 32 1 0\n 31 33 1 0\n 34 35 2 0\n 35 36 1 0\nM CHG 1 31 1\nM END\n","name":"BOG-INS-177e97e6-1","smiles":"Cc1cc(C2CN(C(=O)CCl)CCO2)c(-c2c(F)ccc3c2CC(C(=O)C2CC2O)[NH+](C)C3)cc1F","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3942,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26128]},{"id":17,"sdf_info":"MAK-UNK-3c359d2a-1\n RDKit 3D\n\n 26 28 0 0 1 0 0 0 0 0999 V2000\n 12.3970 6.9240 26.4910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3980 7.1830 25.0940 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8200 6.0190 24.3980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8530 6.2920 22.9030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3000 5.0480 22.1530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3480 3.8990 22.4440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3060 3.6220 23.9380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4150 2.5510 24.2090 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7450 1.2920 23.8520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9490 1.0580 23.1950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2970 -0.2360 22.8210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4420 -1.2960 23.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2410 -1.0490 23.7620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3000 -2.1990 24.0770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6280 -2.6330 22.8440 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6200 -3.6340 23.2320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8210 -4.1290 22.0370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3880 -3.0150 21.1790 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1680 -3.1290 20.5020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5020 -4.1190 20.6290 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6870 -1.9990 19.6070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8110 -0.4540 20.4830 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1790 -1.7850 21.0160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9610 -1.4480 22.2770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8820 0.2410 24.1400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8660 4.8710 24.6840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 1 0\n 3 26 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 7 26 1 0\n 8 9 1 0\n 9 10 2 0\n 9 25 1 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 13 14 1 0\n 13 25 2 0\n 14 15 1 0\n 15 16 1 0\n 15 24 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 18 23 1 0\n 19 20 2 0\n 19 21 1 0\n 21 22 1 0\n 23 24 1 0\nM CHG 1 15 1\nM END\n","name":"MAK-UNK-3c359d2a-1","smiles":"COC1CCCC(Oc2cccc(C[NH+]3CCN(C(=O)CCl)CC3)c2)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3943,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26119]},{"id":18,"sdf_info":"MIH-UNI-e573136b-1\n RDKit 3D\n\n 30 34 0 0 1 0 0 0 0 0999 V2000\n 5.5000 -3.3980 20.0860 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0820 -2.3550 20.1970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4850 -1.0850 19.6130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7230 -0.2320 18.6590 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3120 -2.3080 20.8650 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9910 -1.0060 20.9750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8000 -0.8980 22.2590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5880 -2.1150 22.5160 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3620 -1.8880 23.7460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4860 -0.9020 23.4630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6420 -1.3950 22.8670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6970 -0.5320 22.5910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6060 0.8200 22.9060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4530 1.3200 23.5020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3770 2.6750 23.8100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2230 3.1710 24.4050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1520 2.3310 24.6940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2590 0.9820 24.3750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3990 0.4530 23.7780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6420 -3.2230 22.7160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8920 -3.5370 21.4310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8390 -4.5840 21.7540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8020 -5.8450 21.2380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7110 -6.4650 21.7720 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0670 -5.6020 22.6160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9620 -5.7440 23.3690 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4800 -4.7620 24.1450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1290 -3.5340 24.1950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2750 -3.3650 23.4260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7450 -4.4070 22.6330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 21 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 20 1 0\n 9 10 1 0\n 10 11 2 0\n 10 19 1 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 14 15 1 0\n 14 19 2 0\n 15 16 2 0\n 16 17 1 0\n 17 18 2 0\n 18 19 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 2 0\n 22 30 1 0\n 23 24 1 0\n 24 25 1 0\n 25 26 1 0\n 25 30 2 0\n 26 27 2 0\n 27 28 1 0\n 28 29 2 0\n 29 30 1 0\nM CHG 1 8 1\nM END\n","name":"MIH-UNI-e573136b-1","smiles":"O=C(CCl)N1CC[NH+](Cc2cccc3ccccc23)CC1c1c[nH]c2ncccc12","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3944,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26090,26091,26092,26116,26135,26137,26149]},{"id":19,"sdf_info":"BOG-INS-d6bb07dc-1\n RDKit 3D\n\n 29 32 0 0 1 0 0 0 0 0999 V2000\n 5.4570 -3.9530 21.6810 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3140 -3.1140 21.6230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0990 -1.8650 20.7840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7000 -2.3330 19.1140 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5110 -3.2870 22.3280 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6930 -4.5030 23.1350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5500 -4.2130 24.3580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7030 -3.4550 24.0150 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3250 -2.1640 23.5560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5480 -1.2920 23.3270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6240 -1.7850 22.5950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7360 -0.9760 22.3960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7810 -1.4320 21.7110 F 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7950 0.3170 22.9050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7270 0.8240 23.6370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6370 -0.0030 23.8410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6450 0.7480 24.6950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9730 2.1970 24.4060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4870 2.1620 24.3010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0190 3.3180 23.4690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5520 4.6320 24.0710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4020 5.3340 24.9190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9620 6.5350 25.4630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7730 7.2290 26.2890 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6970 7.0360 25.1720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8670 6.3150 24.3200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6560 6.7850 24.0350 F 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2830 5.1110 23.7630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5530 -2.2530 22.2490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 29 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 9 29 1 0\n 10 11 2 0\n 10 16 1 0\n 11 12 1 0\n 12 13 1 0\n 12 14 2 0\n 14 15 1 0\n 15 16 2 0\n 15 19 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 21 22 2 0\n 21 28 1 0\n 22 23 1 0\n 23 24 1 0\n 23 25 2 0\n 25 26 1 0\n 26 27 1 0\n 26 28 2 0\nM END\n","name":"BOG-INS-d6bb07dc-1","smiles":"O=C(CCl)N1CCOC(c2cc(F)cc3c2CCC3Cc2cc(O)cc(F)c2)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3945,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26128]},{"id":20,"sdf_info":"DAR-DIA-fb20be43-14\n RDKit 3D\n\n 28 30 0 0 0 0 0 0 0 0999 V2000\n 13.6010 -0.8460 22.2990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2300 0.2100 23.1730 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0940 0.9080 22.9450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1920 0.4350 21.9980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0150 1.1320 21.7480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0430 0.5950 20.7090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2230 -0.4650 21.3080 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1560 -0.7770 20.3440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2560 -1.8970 20.8450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0420 -3.0150 21.3930 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5450 -4.3160 21.2750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4920 -4.5100 20.7340 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3380 -5.4860 21.8340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2610 -6.5320 22.7900 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3400 -2.8220 22.0570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0940 -1.6420 21.4610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7480 2.3040 22.4500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6630 3.1300 22.3620 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8210 4.1600 23.2420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0110 3.9850 23.8870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5840 4.9050 24.9530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0840 5.0460 24.7470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3470 5.5440 23.3890 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6260 5.5490 22.8970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8980 6.0640 21.4940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5310 5.1470 23.5750 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6150 2.8060 23.3950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7870 2.0870 23.6250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 2 0\n 3 28 1 0\n 4 5 1 0\n 5 6 1 0\n 5 17 2 0\n 6 7 1 0\n 7 8 1 0\n 7 16 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 10 15 1 0\n 11 12 2 0\n 11 13 1 0\n 13 14 1 0\n 15 16 1 0\n 17 18 1 0\n 17 27 1 0\n 18 19 1 0\n 19 20 2 0\n 20 21 1 0\n 20 27 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 1 0\n 24 25 1 0\n 24 26 2 0\n 27 28 2 0\nM END\n","name":"DAR-DIA-fb20be43-14","smiles":"COc1cc(CN2CCN(C(=O)CCl)CC2)c2[nH]cc(CCNC(C)=O)c2c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3946,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26097,26098,26135]},{"id":24,"sdf_info":"WAR-XCH-bdd24732-20\n RDKit 3D\n\n 28 31 0 0 1 0 0 0 0 0999 V2000\n 10.2950 3.7500 24.9950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1140 4.9530 24.7900 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0660 6.0210 25.6360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9430 6.9460 25.1560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5400 6.4240 23.9830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4870 6.9190 23.0920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9000 6.1710 21.9950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3650 4.9070 21.7750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4180 4.4200 22.6700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8740 3.0310 22.3690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6370 2.0000 23.1860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1080 0.6110 22.8680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9790 -0.4720 22.8130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4610 -1.7300 22.5180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1490 -1.8940 22.2950 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2890 -0.8650 22.3440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8030 -1.0530 22.0880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2970 -0.0280 21.0830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7980 -0.2470 20.9310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4610 -1.6340 20.3990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2170 -2.6890 21.0950 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6090 -3.9380 21.2680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5000 -4.1290 20.8500 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3540 -5.0530 21.9830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1850 -6.2350 22.6190 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5780 -2.4830 21.6170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7510 0.4160 22.6330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0060 5.1760 23.7710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 28 1 0\n 3 4 2 0\n 4 5 1 0\n 5 6 1 0\n 5 28 2 0\n 6 7 2 0\n 7 8 1 0\n 8 9 2 0\n 9 10 1 0\n 9 28 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 2 0\n 12 27 1 0\n 13 14 1 0\n 14 15 2 0\n 15 16 1 0\n 16 17 1 0\n 16 27 2 0\n 17 18 1 0\n 17 26 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 21 22 1 0\n 21 26 1 0\n 22 23 2 0\n 22 24 1 0\n 24 25 1 0\nM END\n","name":"WAR-XCH-bdd24732-20","smiles":"Cn1ccc2cccc(CCc3ccnc(C4CCCN(C(=O)CCl)C4)c3)c21","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3950,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26162,26163]},{"id":25,"sdf_info":"MIH-UNI-e573136b-9\n RDKit 3D\n\n 24 26 0 0 1 0 0 0 0 0999 V2000\n 9.9360 3.3500 22.2960 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3490 2.1250 22.1170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7760 1.8780 21.0920 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4240 1.0780 23.2170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6380 0.1910 22.9910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9130 0.7480 22.9740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0240 -0.0630 22.7670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8600 -1.4320 22.5780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5860 -1.9890 22.5950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4740 -1.1780 22.8010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0970 -1.8230 22.8130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8340 -2.2980 21.3960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5290 -2.9660 21.4220 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3480 -2.3790 20.9580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3140 -2.9840 21.0160 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3750 -0.9730 20.3800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8000 -1.0130 18.6960 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5990 -4.3160 21.9960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3760 -4.2120 23.2990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3820 -5.3320 24.1160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0750 -5.3340 25.3220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7730 -4.1970 25.7150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7680 -3.0720 24.8960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0780 -3.0660 23.6900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 2 0\n 5 10 1 0\n 6 7 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 1 0\n 11 24 1 0\n 12 13 1 0\n 13 14 1 0\n 13 18 1 0\n 14 15 2 0\n 14 16 1 0\n 16 17 1 0\n 18 19 1 0\n 19 20 2 0\n 19 24 1 0\n 20 21 1 0\n 21 22 2 0\n 22 23 1 0\n 23 24 2 0\nM END\n","name":"MIH-UNI-e573136b-9","smiles":"NC(=O)Cc1ccccc1C1CN(C(=O)CCl)Cc2ccccc21","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3951,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26090,26091,26092,26116,26135,26137,26149]},{"id":26,"sdf_info":"DAV-CRI-8c8dd668-1\n RDKit 3D\n\n 32 36 0 0 1 0 0 0 0 0999 V2000\n 11.8040 1.6160 23.0840 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3940 0.5590 22.9340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8960 0.3670 22.8930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0250 -0.9140 22.0950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8440 -1.7140 22.6000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8100 -0.6910 22.7590 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4340 -0.9360 22.7330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5620 0.1000 22.4130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1960 -0.1540 22.3900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6960 -1.4200 22.6800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5860 -2.4400 22.9980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0600 -3.8300 23.3180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3740 -4.2410 24.7540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6710 -4.6000 25.1170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9980 -4.9710 26.4180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0100 -4.9910 27.3960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7070 -4.6410 27.0560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3970 -4.2760 25.7500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9500 -3.9080 25.4400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1430 -5.1930 25.3540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4620 -5.6550 26.4750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7250 -6.8330 26.3920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6740 -7.5380 25.1950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3590 -7.0670 24.0810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0990 -5.8910 24.1510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7470 -3.2200 24.0880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6220 -3.7650 23.0300 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0840 -4.1660 21.8020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9000 -4.0950 21.6130 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9970 -4.6920 20.7060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3290 -6.2080 20.0540 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9580 -2.2090 23.0270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 6 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 32 1 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 1 0\n 11 32 2 0\n 12 13 1 0\n 12 27 1 0\n 13 14 2 0\n 13 18 1 0\n 14 15 1 0\n 15 16 2 0\n 16 17 1 0\n 17 18 2 0\n 18 19 1 0\n 19 20 1 0\n 19 26 1 0\n 20 21 2 0\n 20 25 1 0\n 21 22 1 0\n 22 23 2 0\n 23 24 1 0\n 24 25 2 0\n 26 27 1 0\n 27 28 1 0\n 28 29 2 0\n 28 30 1 0\n 30 31 1 0\nM END\n","name":"DAV-CRI-8c8dd668-1","smiles":"O=C1CCCN1c1cccc(C2c3ccccc3C(c3ccccc3)CN2C(=O)CCl)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3952,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26171,26174]},{"id":27,"sdf_info":"STE-KUL-2e0d2e88-6\n RDKit 3D\n\n 24 26 0 0 1 0 0 0 0 0999 V2000\n 5.5000 -3.9430 20.1180 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4020 -3.3720 20.6650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3110 -4.1260 21.6220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8640 -5.8500 21.6290 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6180 -2.0100 20.4220 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7190 -1.3150 19.4860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4400 -0.2180 18.7150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2870 0.6670 19.6200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3440 -0.2290 20.2500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2480 0.5590 21.1010 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2810 0.0630 21.8310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8170 1.1510 22.4460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0070 1.1460 23.3900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7470 2.3470 23.2260 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9720 3.4460 23.6830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6550 4.7460 23.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6530 5.8200 24.1720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2780 7.0080 23.8070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9000 7.1150 22.5680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8960 6.0340 21.6940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2740 4.8420 22.0470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0980 2.2460 22.0690 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1890 1.8550 21.2820 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7320 -1.3310 21.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 24 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 9 24 1 0\n 10 11 1 0\n 10 23 1 0\n 11 12 2 0\n 12 13 1 0\n 12 22 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 2 0\n 16 21 1 0\n 17 18 1 0\n 18 19 2 0\n 19 20 1 0\n 20 21 2 0\n 22 23 2 0\nM END\n","name":"STE-KUL-2e0d2e88-6","smiles":"O=C(CCl)N1CCCC(n2cc(COCc3ccccc3)nn2)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3953,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26119,26125,26130,26135,26173,26177]},{"id":37,"sdf_info":"DAV-CRI-25b90884-4\n RDKit 3D\n\n 28 29 0 0 1 0 0 0 0 0999 V2000\n 7.1820 -5.6440 21.0320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4300 -4.3630 21.3560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2300 -4.3650 21.3940 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1210 -3.2070 21.6060 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3930 -1.9690 21.9200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1230 -1.2180 23.0210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6170 -0.2560 23.5290 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3600 -1.6390 23.4340 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0660 -0.9120 24.4990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3880 -1.8380 25.5940 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4870 -2.8010 25.9640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4340 -2.8880 25.3950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8200 -3.7590 27.0960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9090 -5.0320 26.4950 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3500 -0.3190 23.9420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6660 1.0120 24.1920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8450 1.5390 23.6750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7050 0.7510 22.9160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3700 -0.5780 22.6780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4640 -1.5920 21.7070 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1960 -1.1240 23.1850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3160 -1.0970 20.6770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5290 0.2730 20.7880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4600 1.0740 19.6530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1790 0.4940 18.4200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1110 1.2680 17.3160 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9640 -0.8760 18.3040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0350 -1.6720 19.4420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 5 22 1 0\n 6 7 2 0\n 6 8 1 0\n 8 9 1 0\n 9 10 1 0\n 9 15 1 0\n 10 11 1 0\n 11 12 2 0\n 11 13 1 0\n 13 14 1 0\n 15 16 2 0\n 15 21 1 0\n 16 17 1 0\n 17 18 2 0\n 18 19 1 0\n 19 20 1 0\n 19 21 2 0\n 22 23 2 0\n 22 28 1 0\n 23 24 1 0\n 24 25 2 0\n 25 26 1 0\n 25 27 1 0\n 27 28 2 0\nM END\n","name":"DAV-CRI-25b90884-4","smiles":"CC(=O)NC(C(=O)NC(NC(=O)CCl)c1cccc(Cl)c1)c1ccc(O)cc1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3962,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26140,26170]},{"id":38,"sdf_info":"NIM-UNI-ed9fc491-2\n RDKit 3D\n\n 28 29 0 0 1 0 0 0 0 0999 V2000\n 5.8010 -5.8240 21.6080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4180 -4.4760 21.2720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9480 -3.8020 20.3980 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5120 -4.0310 21.9670 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1090 -2.7280 21.6420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1080 -1.6240 21.9390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8210 -0.8440 20.6660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5030 -0.6310 20.2760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2360 0.0830 19.1130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2920 0.5760 18.3530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0380 1.2690 17.2230 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6120 0.3660 18.7390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8740 -0.3480 19.9030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3580 -2.5190 22.4820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3780 -2.8800 23.6270 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4610 -1.9180 21.9340 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6680 -1.7160 22.7470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3280 -0.8600 23.9560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2610 0.5500 23.5540 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6970 1.2930 24.6930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6130 2.7840 24.4030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8560 3.2870 23.7970 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2590 4.5990 24.0620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5940 5.2980 24.7750 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5400 5.1400 23.4470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3010 5.3870 21.7000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7040 2.4600 22.9230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6460 0.9940 23.3270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 5 14 1 0\n 6 7 1 0\n 7 8 2 0\n 7 13 1 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 10 12 1 0\n 12 13 2 0\n 14 15 2 0\n 14 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 19 28 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 22 27 1 0\n 23 24 2 0\n 23 25 1 0\n 25 26 1 0\n 27 28 1 0\nM END\n","name":"NIM-UNI-ed9fc491-2","smiles":"CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCN1CCN(C(=O)CCl)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3963,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26130,26140]},{"id":28,"sdf_info":"BOG-INS-6c21c533-1\n RDKit 3D\n\n 34 39 0 0 1 0 0 0 0 0999 V2000\n 5.5130 -3.4480 20.0750 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3350 -3.2240 20.9200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6390 -4.2700 21.9800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1460 -5.8750 21.3890 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0140 -2.0010 20.9290 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9990 -1.8000 22.0090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0030 -0.3640 22.5060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0040 0.5940 21.3910 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9430 1.9570 21.9380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1310 2.4910 22.7280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1270 3.6480 23.4430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4180 3.7490 24.0040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9060 4.8800 24.8950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2880 5.7650 25.5920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7770 6.8960 26.4830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3820 6.9510 27.8160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8260 7.9840 28.6350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6660 8.9580 28.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0920 9.9480 28.8850 F 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0680 8.9140 26.7740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6180 7.8760 25.9650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0000 7.8220 24.6710 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1380 2.6630 23.6110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4740 2.2650 23.8810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9200 1.0960 23.3270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0740 0.3050 22.5070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5600 -0.8200 21.9960 F 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7900 0.7190 22.2680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3510 1.8900 22.8270 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5910 2.4460 22.3740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1950 2.9490 21.0940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8900 0.3460 20.4610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5550 -0.0350 19.1690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6730 -1.0260 19.8710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 34 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 32 1 0\n 9 10 1 0\n 9 30 1 0\n 9 31 1 0\n 10 11 2 0\n 10 29 1 0\n 11 12 1 0\n 12 13 1 0\n 12 23 1 0\n 13 14 3 0\n 14 15 1 0\n 15 16 2 0\n 15 21 1 0\n 16 17 1 0\n 17 18 2 0\n 18 19 1 0\n 18 20 1 0\n 20 21 2 0\n 21 22 1 0\n 23 24 1 0\n 23 29 2 0\n 24 25 2 0\n 25 26 1 0\n 26 27 1 0\n 26 28 2 0\n 28 29 1 0\n 30 31 1 0\n 32 33 1 0\n 32 34 1 0\n 33 34 1 0\nM CHG 1 29 1\nM END\n","name":"BOG-INS-6c21c533-1","smiles":"O=C(CCl)N1CCN(C2(C3=CC(C#Cc4ccc(F)cc4O)c4ccc(F)c[n+]43)CC2)C2CC21","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3954,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26119]},{"id":29,"sdf_info":"NIR-THE-c331be7a-5\n RDKit 3D\n\n 24 26 0 0 1 0 0 0 0 0999 V2000\n 9.9060 3.3610 22.2910 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3490 2.1240 22.0950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8060 1.8680 21.0560 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4180 1.0770 23.1950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6330 0.1910 22.9760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9070 0.7500 22.9550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0200 -0.0610 22.7540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8580 -1.4310 22.5750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5850 -1.9900 22.5960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4720 -1.1790 22.7960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0950 -1.8270 22.8120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8300 -2.3050 21.3960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5260 -2.9760 21.4260 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3440 -2.3910 20.9640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3100 -2.9970 21.0250 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3670 -0.9860 20.3830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8010 -1.0320 18.6960 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6000 -4.3240 22.0020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3800 -4.2160 23.3040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3890 -5.3350 24.1230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0850 -5.3330 25.3270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7820 -4.1940 25.7160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7730 -3.0710 24.8960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0800 -3.0680 23.6910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 2 0\n 5 10 1 0\n 6 7 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 1 0\n 11 24 1 0\n 12 13 1 0\n 13 14 1 0\n 13 18 1 0\n 14 15 2 0\n 14 16 1 0\n 16 17 1 0\n 18 19 1 0\n 19 20 2 0\n 19 24 1 0\n 20 21 1 0\n 21 22 2 0\n 22 23 1 0\n 23 24 2 0\nM END\n","name":"NIR-THE-c331be7a-5","smiles":"NC(=O)Cc1ccccc1C1CN(C(=O)CCl)Cc2ccccc21","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3951,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26097,26098,26137,26174]},{"id":30,"sdf_info":"PAU-WEI-b9b69149-6\n RDKit 3D\n\n 28 30 0 0 1 0 0 0 0 0999 V2000\n 6.0560 -5.9010 27.9930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8530 -4.6630 27.6140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2220 -4.7720 27.3940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9560 -3.6430 27.0460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3090 -2.4180 26.9210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1060 -1.1810 26.5400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0440 -0.9830 25.0340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0310 -1.9210 24.3590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2240 -1.1250 23.8550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5470 0.0890 24.4520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6420 0.8050 23.9780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4080 0.3210 22.9220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0680 -0.8960 22.3400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8990 -1.4330 21.1860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5230 -1.8360 20.3210 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9770 -1.6270 22.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3750 -2.5900 23.2280 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2170 -3.3150 23.7730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4320 -4.0230 22.6780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2150 -3.1450 21.5170 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0470 -3.2930 20.7630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2380 -4.1260 21.0660 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8010 -2.3980 19.5600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7280 -0.7000 20.0880 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1770 -2.1060 21.1160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8990 -1.5290 22.3250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9400 -2.3080 27.1420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2070 -3.4370 27.4910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 28 1 0\n 3 4 1 0\n 4 5 2 0\n 5 6 1 0\n 5 27 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 17 1 0\n 9 10 2 0\n 9 16 1 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 13 14 1 0\n 13 16 2 0\n 14 15 3 0\n 17 18 1 0\n 17 26 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 20 25 1 0\n 21 22 2 0\n 21 23 1 0\n 23 24 1 0\n 25 26 1 0\n 27 28 2 0\nM END\n","name":"PAU-WEI-b9b69149-6","smiles":"Cc1ccc(CCC(c2cccc(C#N)c2)N2CCN(C(=O)CCl)CC2)cc1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3955,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26098,26130,26169,26172]},{"id":31,"sdf_info":"JAN-GHE-6413aaf8-3\n RDKit 3D\n\n 29 32 0 0 0 0 0 0 0 0999 V2000\n 6.6880 -6.7970 22.2950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0290 -5.8880 21.6400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2010 -4.4200 21.9970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5780 -3.5820 21.4050 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0660 -4.0540 22.9940 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2320 -2.6350 23.3390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6420 -2.1530 23.0790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5050 -1.3780 24.3040 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7620 -1.3060 25.0620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8470 -0.7020 24.1860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5670 -1.5380 23.3380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5620 -0.9930 22.5340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8150 0.3740 22.5940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0960 1.2130 23.4410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0830 2.5910 23.7540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9930 3.6440 23.1410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5530 5.0240 23.6030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2400 5.3400 23.0210 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3260 6.0590 23.7450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5960 6.4310 24.8540 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0330 6.3710 23.1720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1070 7.2040 23.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0030 7.2220 22.8420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2990 6.4040 21.7900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5450 5.8830 21.9940 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1240 2.8300 24.6950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5300 1.6370 24.9880 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1140 0.6600 24.2320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6300 -2.4480 24.7860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 6 7 1 0\n 6 29 1 0\n 7 8 1 0\n 8 9 1 0\n 8 29 1 0\n 9 10 1 0\n 10 11 2 0\n 10 28 1 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 14 15 1 0\n 14 28 2 0\n 15 16 1 0\n 15 26 2 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 2 0\n 19 21 1 0\n 21 22 2 0\n 21 25 1 0\n 22 23 1 0\n 23 24 2 0\n 24 25 1 0\n 26 27 1 0\n 27 28 1 0\nM END\n","name":"JAN-GHE-6413aaf8-3","smiles":"C=CC(=O)NC1CN(Cc2cccc3c(CCNC(=O)c4ccc[nH]4)c[nH]c23)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3956,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26119]},{"id":35,"sdf_info":"BOG-INS-16021dc0-1\n RDKit 3D\n\n 34 37 0 0 1 0 0 0 0 0999 V2000\n 6.7000 -6.1690 21.6950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0020 -4.7500 22.1480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5020 -4.5560 23.5170 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3200 -3.7640 21.2150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8020 -4.1540 20.2050 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2920 -2.2840 21.5600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7330 -1.7860 21.5280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8680 -0.2770 21.6060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7900 0.5270 21.2420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9560 1.9090 21.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1560 2.4820 21.6950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2180 1.6680 22.0680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3740 2.1960 22.4580 F 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0750 0.2830 22.0310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2160 -0.5180 22.4340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3970 -0.3990 21.7090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5010 -1.1590 22.0810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6350 -1.0530 21.3940 F 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4430 -2.0330 23.1610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2550 -2.1410 23.8760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1410 -1.3890 23.5180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8660 -1.5420 24.3300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0700 -2.6740 25.3260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9810 -2.7010 26.3140 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5620 -3.9280 26.8440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6750 -3.9610 27.6510 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2320 -5.2170 26.3970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0000 -5.0320 26.4950 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3140 -1.4680 26.7590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2780 -0.4420 25.6380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5410 -0.3290 24.9960 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5010 -0.0510 20.8070 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9600 0.6300 19.6220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5570 -1.4880 20.4940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 1 0\n 4 5 2 0\n 4 6 1 0\n 6 7 1 0\n 6 34 1 0\n 7 8 1 0\n 8 9 2 0\n 8 14 1 0\n 9 10 1 0\n 9 32 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 12 14 2 0\n 14 15 1 0\n 15 16 2 0\n 15 21 1 0\n 16 17 1 0\n 17 18 1 0\n 17 19 2 0\n 19 20 1 0\n 20 21 2 0\n 21 22 1 0\n 22 23 1 0\n 22 31 1 0\n 23 24 1 0\n 24 25 1 0\n 24 29 1 0\n 25 26 2 0\n 25 27 1 0\n 27 28 1 0\n 29 30 1 0\n 30 31 1 0\n 32 33 1 0\n 32 34 1 0\nM CHG 2 3 1 32 1\nM END\n","name":"BOG-INS-16021dc0-1","smiles":"CC([NH3+])C(=O)C1Cc2c(ccc(F)c2-c2cc(F)ccc2C2CN(C(=O)CCl)CCO2)[NH+](C)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3960,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26128]},{"id":36,"sdf_info":"JAN-LUN-04aedcc0-1\n RDKit 3D\n\n 33 35 0 0 1 0 0 0 0 0999 V2000\n 13.8880 6.3060 21.8670 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8070 5.4310 22.6840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.8100 5.1980 23.4950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5420 4.5940 22.7800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3060 4.1970 24.2280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9520 3.5160 24.3520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9330 2.2660 23.4870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1080 1.5800 23.1910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0680 0.4780 22.4260 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9150 0.0040 21.9290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7130 0.6530 22.1940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4960 0.1820 21.6890 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4160 0.0430 22.5210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5150 0.3240 23.6830 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2250 -0.4180 22.0260 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1100 -0.7470 20.6700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0550 0.2610 19.7120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9400 -0.0810 18.3690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8860 0.8960 17.4380 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8800 -1.4120 17.9710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9360 -2.4150 18.9340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0510 -2.0820 20.2800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1120 -3.1820 21.3270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5150 -3.2000 21.9140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7480 -4.4050 22.7260 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5880 -4.3220 23.8420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7890 -5.2950 24.5160 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2460 -3.0000 24.2020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8500 -2.5780 25.8840 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1230 -5.6990 22.4080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7470 -5.5180 21.7830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7520 -4.4820 20.7360 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7240 1.7980 22.9830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 33 1 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 1 0\n 11 33 2 0\n 12 13 1 0\n 13 14 2 0\n 13 15 1 0\n 15 16 1 0\n 16 17 2 0\n 16 22 1 0\n 17 18 1 0\n 18 19 1 0\n 18 20 2 0\n 20 21 1 0\n 21 22 2 0\n 22 23 1 0\n 23 24 1 0\n 23 32 1 0\n 24 25 1 0\n 25 26 1 0\n 25 30 1 0\n 26 27 2 0\n 26 28 1 0\n 28 29 1 0\n 30 31 1 0\n 31 32 1 0\nM END\n","name":"JAN-LUN-04aedcc0-1","smiles":"O=C(O)CCCc1cncc(NC(=O)Nc2cc(O)ccc2C2CN(C(=O)CCl)CCN2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3961,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26092,26108,26109,26116,26174,26176]},{"id":32,"sdf_info":"CHA-KIN-87c379ac-2\n RDKit 3D\n\n 43 45 0 0 1 0 0 0 0 0999 V2000\n 8.6210 7.5350 25.0190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5520 8.2230 24.1850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8320 9.2740 24.7430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8480 9.9160 23.9980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5860 9.5070 22.6940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3070 8.4570 22.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0210 8.0120 20.7110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7930 9.1510 19.8950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2900 7.8150 22.8820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0160 6.7570 22.3200 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9690 5.5140 22.8930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3060 5.3310 23.8770 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6790 4.4790 22.3440 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6290 3.1450 22.9580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3780 3.1680 24.2810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7660 3.7490 24.0670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9710 5.1140 24.2380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2400 5.6500 24.0440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2890 4.8120 23.6810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5220 5.3280 23.4910 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0900 3.4470 23.5080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8200 2.9160 23.7040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2770 2.1330 22.0270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3030 2.4040 21.4670 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6890 0.9120 21.8270 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4320 0.5800 22.5120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3500 0.3010 21.4810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1020 1.5530 20.6560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2300 1.2070 19.4600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4740 2.1790 18.8600 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2030 0.0820 19.0420 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3150 -0.0660 20.9260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0820 -1.0910 21.7460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1350 -1.9260 22.4970 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8520 -2.8030 23.4390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8160 -3.5680 24.2480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9580 -4.4540 23.3590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5080 -3.7270 22.1620 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2560 -4.0610 21.6330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8460 -3.4920 20.6590 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4170 -5.1440 22.2900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4190 -6.5900 22.5580 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3220 -2.6770 21.5250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 9 1 0\n 3 4 1 0\n 4 5 2 0\n 5 6 1 0\n 6 7 1 0\n 6 9 2 0\n 7 8 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 2 0\n 11 13 1 0\n 13 14 1 0\n 14 15 1 0\n 14 23 1 0\n 15 16 1 0\n 16 17 2 0\n 16 22 1 0\n 17 18 1 0\n 18 19 2 0\n 19 20 1 0\n 19 21 1 0\n 21 22 2 0\n 23 24 2 0\n 23 25 1 0\n 25 26 1 0\n 25 32 1 0\n 26 27 1 0\n 27 28 1 0\n 28 29 1 0\n 29 30 1 0\n 29 31 2 0\n 32 33 1 0\n 33 34 1 0\n 34 35 1 0\n 34 43 1 0\n 35 36 1 0\n 36 37 1 0\n 37 38 1 0\n 38 39 1 0\n 38 43 1 0\n 39 40 2 0\n 39 41 1 0\n 41 42 1 0\nM CHG 1 34 1\nM END\n","name":"CHA-KIN-87c379ac-2","smiles":"Cc1cccc(CO)c1NC(=O)NC(Cc1ccc(O)cc1)C(=O)N(CCCC(N)=O)CC[NH+]1CCCN(C(=O)CCl)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3957,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26140]},{"id":33,"sdf_info":"MAK-UNK-7d5cf6bf-1\n RDKit 3D\n\n 25 25 0 0 0 0 0 0 0 0999 V2000\n 3.2330 2.1720 20.3020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6260 1.7750 19.8430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5510 1.8460 20.6040 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8260 1.3360 18.5610 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1740 0.9510 18.1180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7380 -0.0980 19.0620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7060 -1.1920 19.2780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2930 -2.2740 20.1710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7790 -3.3570 20.2180 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4090 -2.0110 20.9210 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9770 -3.0570 21.7840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1640 -2.4940 22.5490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1580 -2.4930 23.7490 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2390 -1.9870 21.8680 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3870 -1.4420 22.6080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5710 -0.0270 22.2540 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3180 0.6680 22.5920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4040 2.1610 22.3120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6650 2.7330 22.8100 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6610 4.0530 23.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6460 4.6920 23.2570 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9440 4.6780 23.7960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6140 5.7760 22.5650 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9210 1.9670 22.8520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6690 0.4850 23.0900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 2 0\n 8 10 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 2 0\n 12 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 25 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 19 24 1 0\n 20 21 2 0\n 20 22 1 0\n 22 23 1 0\n 24 25 1 0\nM CHG 1 16 1\nM END\n","name":"MAK-UNK-7d5cf6bf-1","smiles":"CC(=O)NCCCC(=O)NCC(=O)NC[NH+]1CCN(C(=O)CCl)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3958,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26119]},{"id":34,"sdf_info":"JAN-LUN-04aedcc0-6\n RDKit 3D\n\n 37 41 0 0 1 0 0 0 0 0999 V2000\n 9.5280 2.5100 22.5270 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8760 2.0150 23.4040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7330 2.6320 23.8400 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3270 3.8420 23.2630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1930 4.5240 23.5890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1560 5.6820 22.7790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2950 6.7680 22.6190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5370 7.7880 21.7010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6320 8.9160 21.5350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8540 9.7500 20.6870 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6250 9.0230 22.2680 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7010 7.6680 20.9470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5280 6.6230 21.1050 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2820 5.6430 21.9900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9980 4.5180 22.2890 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2730 0.8320 23.9690 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4400 0.2000 23.5230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6600 0.8680 23.5860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8110 0.2280 23.1390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9950 0.8750 23.1980 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7610 -1.0660 22.6320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5380 -1.7280 22.5720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3820 -1.0960 23.0180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0480 -1.8260 22.9500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8990 -2.3130 21.5210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6390 -3.0620 21.4720 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4530 -2.5480 20.9380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4560 -3.2170 20.9370 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4260 -1.1420 20.3610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8000 -1.1970 18.6950 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7600 -4.4060 22.0500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4510 -4.2560 23.3970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4790 -5.3760 24.2140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1000 -5.3370 25.4580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7010 -4.1590 25.8900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6740 -3.0350 25.0710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0560 -3.0700 23.8260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 16 1 0\n 3 4 1 0\n 4 5 2 0\n 4 15 1 0\n 5 6 1 0\n 6 7 2 0\n 6 14 1 0\n 7 8 1 0\n 8 9 1 0\n 8 12 2 0\n 9 10 2 0\n 9 11 1 0\n 12 13 1 0\n 13 14 2 0\n 14 15 1 0\n 16 17 1 0\n 17 18 2 0\n 17 23 1 0\n 18 19 1 0\n 19 20 1 0\n 19 21 2 0\n 21 22 1 0\n 22 23 2 0\n 23 24 1 0\n 24 25 1 0\n 24 37 1 0\n 25 26 1 0\n 26 27 1 0\n 26 31 1 0\n 27 28 2 0\n 27 29 1 0\n 29 30 1 0\n 31 32 1 0\n 32 33 2 0\n 32 37 1 0\n 33 34 1 0\n 34 35 2 0\n 35 36 1 0\n 36 37 2 0\nM CHG 1 11 -1\nM END\n","name":"JAN-LUN-04aedcc0-6","smiles":"O=C(Nc1cc2cc(C(=O)[O-])cnc2[nH]1)Nc1cc(O)ccc1C1CN(C(=O)CCl)Cc2ccccc21","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3959,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26092,26108,26109,26116,26174,26176]},{"id":39,"sdf_info":"MAK-UNK-af83ef51-26\n RDKit 3D\n\n 31 33 0 0 1 0 0 0 0 0999 V2000\n 12.9540 -1.4060 22.2950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6210 -0.2120 22.9880 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7850 0.5930 22.1690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4590 -0.0850 21.8840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4880 1.0100 21.8200 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1140 0.8660 21.5890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3260 1.4720 22.2620 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6200 -0.0560 20.4860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1440 -0.3510 20.6950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8010 -1.6220 20.0410 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2300 -2.8330 20.5970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1230 -2.7860 21.6630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5580 -3.9810 22.2270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1020 -5.1960 21.7280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5840 -6.4960 22.3510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9460 -7.4700 22.8190 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2100 -5.1740 20.6600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8000 -4.0140 20.1280 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1820 2.2760 22.0440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3770 1.8660 22.8790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4920 2.8980 22.8520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9750 4.1910 23.3220 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4460 3.9740 24.6790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9210 5.2620 25.2960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8570 6.3790 25.0930 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9370 7.3700 26.0780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6910 8.2930 25.9410 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0690 7.2770 27.3220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0980 6.9720 28.7420 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7180 6.4860 23.9040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1190 5.1180 23.3740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 1 0\n 3 20 1 0\n 4 5 1 0\n 5 6 1 0\n 5 19 1 0\n 6 7 2 0\n 6 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 2 0\n 11 18 1 0\n 12 13 1 0\n 13 14 2 0\n 14 15 1 0\n 14 17 1 0\n 15 16 3 0\n 17 18 2 0\n 19 20 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 22 31 1 0\n 23 24 1 0\n 24 25 1 0\n 25 26 1 0\n 25 30 1 0\n 26 27 2 0\n 26 28 1 0\n 28 29 1 0\n 30 31 1 0\nM CHG 1 22 1\nM END\n","name":"MAK-UNK-af83ef51-26","smiles":"COC1CN(C(=O)CCNc2ccc(C#N)cn2)CC1C[NH+]1CCN(C(=O)CCl)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3964,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26090,26091,26093,26097,26098,26103,26119]},{"id":40,"sdf_info":"JAN-GHE-6413aaf8-4\n RDKit 3D\n\n 32 36 0 0 1 0 0 0 0 0999 V2000\n 5.3380 7.9860 21.0980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4770 7.6300 21.6150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6230 6.2640 22.2640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6830 5.5200 22.3160 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8550 5.8720 22.8010 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1450 4.5830 23.4420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2430 4.8660 24.4480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3010 3.8100 24.2390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0680 4.3120 23.0960 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3410 3.5860 22.9720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0620 2.1090 22.7500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9900 1.1760 23.1990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7420 -0.1790 22.9990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5710 -0.5690 22.3570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6390 0.3620 21.9080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3940 0.3290 21.2400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6670 -0.9270 20.7890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7900 -1.4390 21.9200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0590 -2.6320 21.4720 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0980 -2.5230 20.5020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5010 -3.4970 20.1360 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8030 -1.2310 19.9180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 -0.8590 18.6400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6390 0.4700 18.4920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0820 0.8530 19.6790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1850 -0.1930 20.5520 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9450 1.6060 21.0640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8750 2.4470 21.6000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8980 1.6990 22.1110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3060 5.6770 23.5740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9190 6.1360 23.9690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0890 6.6680 22.8130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 5 32 1 0\n 6 7 1 0\n 7 8 1 0\n 7 31 1 0\n 8 9 1 0\n 9 10 1 0\n 9 30 1 0\n 10 11 1 0\n 11 12 2 0\n 11 29 1 0\n 12 13 1 0\n 13 14 2 0\n 14 15 1 0\n 15 16 1 0\n 15 29 2 0\n 16 17 1 0\n 16 27 2 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 2 0\n 20 22 1 0\n 22 23 2 0\n 22 26 1 0\n 23 24 1 0\n 24 25 2 0\n 25 26 1 0\n 27 28 1 0\n 28 29 1 0\n 30 31 1 0\n 31 32 1 0\nM CHG 1 9 1\nM END\n","name":"JAN-GHE-6413aaf8-4","smiles":"C=CC(=O)N1CC2C[NH+](Cc3cccc4c(CCNC(=O)c5ccc[nH]5)c[nH]c34)CC2C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3965,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26119]},{"id":41,"sdf_info":"DAR-DIA-fb20be43-11\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n 12.8050 5.2440 21.2350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5050 6.0630 22.3080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2000 6.9910 21.9970 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3430 5.7420 23.6300 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4920 4.6050 24.0110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1180 3.3140 23.5100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2210 2.1420 23.8740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1460 2.1990 24.7120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6060 0.9470 24.7800 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3380 0.1070 23.9890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1570 -1.2530 23.7550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0240 -2.0270 24.4090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4820 -3.0030 23.4520 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5290 -3.8470 24.1920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8620 -4.8750 23.2910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4100 -4.2710 22.0270 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2560 -4.7810 21.4190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8630 -4.3090 20.3880 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5020 -5.9320 22.0650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2830 -5.2860 23.1900 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1140 -3.1480 21.3880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7710 -2.2380 22.4150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0280 -1.9290 22.9080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0740 -1.2450 22.2960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8950 -1.9150 21.4920 F 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2200 0.1160 22.5550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3620 0.8180 23.4000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 27 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 10 27 2 0\n 11 12 1 0\n 11 23 2 0\n 12 13 1 0\n 13 14 1 0\n 13 22 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 21 1 0\n 17 18 2 0\n 17 19 1 0\n 19 20 1 0\n 21 22 1 0\n 23 24 1 0\n 24 25 1 0\n 24 26 2 0\n 26 27 1 0\nM CHG 1 13 1\nM END\n","name":"DAR-DIA-fb20be43-11","smiles":"CC(=O)NCCc1c[nH]c2c(C[NH+]3CCN(C(=O)CCl)CC3)cc(F)cc12","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3966,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26097,26098,26135]},{"id":42,"sdf_info":"NAU-LAT-f723e322-1\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n 12.8020 5.2490 21.2440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5070 6.0710 22.3110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2000 6.9980 21.9950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3520 5.7520 23.6340 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5030 4.6160 24.0220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1270 3.3240 23.5210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2260 2.1530 23.8810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1520 2.2100 24.7200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6080 0.9600 24.7830 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3360 0.1210 23.9870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1500 -1.2370 23.7480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0150 -2.0100 24.3990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4720 -2.9840 23.4410 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5310 -3.8390 24.1830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8630 -4.8660 23.2800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3960 -4.2570 22.0250 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2410 -4.7710 21.4230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8360 -4.2960 20.3980 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5010 -5.9320 22.0680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2700 -5.3010 23.1880 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0870 -3.1250 21.3860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7460 -2.2170 22.4140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0170 -1.9120 22.8950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0640 -1.2300 22.2850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8810 -1.8980 21.4770 F 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2150 0.1300 22.5500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3620 0.8310 23.4000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 27 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 10 27 2 0\n 11 12 1 0\n 11 23 2 0\n 12 13 1 0\n 13 14 1 0\n 13 22 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 21 1 0\n 17 18 2 0\n 17 19 1 0\n 19 20 1 0\n 21 22 1 0\n 23 24 1 0\n 24 25 1 0\n 24 26 2 0\n 26 27 1 0\nM CHG 1 13 1\nM END\n","name":"NAU-LAT-f723e322-1","smiles":"CC(=O)NCCc1c[nH]c2c(C[NH+]3CCN(C(=O)CCl)CC3)cc(F)cc12","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3966,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26090,26091,26106,26119,26160,26163]},{"id":43,"sdf_info":"NIM-UNI-ed9fc491-1\n RDKit 3D\n\n 27 28 0 0 1 0 0 0 0 0999 V2000\n 6.2730 -6.3500 22.1810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5900 -4.9500 21.6820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8910 -4.4350 20.8530 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6730 -4.2740 22.1800 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9800 -2.9200 21.6980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7640 -2.0280 21.8850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5870 -1.1480 20.6580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8500 -1.6210 19.5770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6850 -0.8190 18.4530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2600 0.4480 18.4240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1020 1.2300 17.3350 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9980 0.9260 19.5030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1590 0.1200 20.6250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1500 -2.3540 22.4860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0510 -2.1910 23.6710 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3160 -2.0300 21.8440 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4470 -1.4830 22.6070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6320 -0.0680 22.2600 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3710 0.6190 22.5800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4570 2.1110 22.2940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7090 2.6880 22.8080 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7130 4.0120 23.2580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7050 4.6610 23.2210 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9950 4.6290 23.7940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6520 5.7680 22.5940 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9650 1.9240 22.8790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6980 0.4480 23.1340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 5 14 1 0\n 6 7 1 0\n 7 8 2 0\n 7 13 1 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 10 12 1 0\n 12 13 2 0\n 14 15 2 0\n 14 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 18 27 1 0\n 19 20 1 0\n 20 21 1 0\n 21 22 1 0\n 21 26 1 0\n 22 23 2 0\n 22 24 1 0\n 24 25 1 0\n 26 27 1 0\nM END\n","name":"NIM-UNI-ed9fc491-1","smiles":"CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCN1CCN(C(=O)CCl)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3967,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26130,26140]},{"id":44,"sdf_info":"DAV-CRI-25b90884-3\n RDKit 3D\n\n 27 28 0 0 1 0 0 0 0 0999 V2000\n 6.8890 -5.9340 20.6960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3690 -4.5840 21.1620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1990 -4.4360 21.3830 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2360 -3.5360 21.3300 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7330 -2.2310 21.7800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6140 -1.7080 22.9030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3040 -1.2990 23.7820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1860 -0.7760 24.9040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4990 -1.8720 25.8330 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4860 -2.6000 26.4000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3430 -2.3420 26.1380 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8100 -3.7330 27.3590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7010 -5.0080 26.4930 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4750 -0.2230 24.3200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9220 1.0400 24.6950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1050 1.5310 24.1510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8380 0.7760 23.2420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3730 -0.4850 22.8800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3060 -1.4580 21.7160 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1940 -0.9940 23.4120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7560 -1.2500 20.6190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8030 -1.3590 19.6120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8200 -0.4640 18.5480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7920 0.5310 18.5050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8130 1.4020 17.4730 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7480 0.6440 19.5090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7260 -0.2540 20.5710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 5 21 1 0\n 6 7 3 0\n 7 8 1 0\n 8 9 1 0\n 8 14 1 0\n 9 10 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 14 15 2 0\n 14 20 1 0\n 15 16 1 0\n 16 17 2 0\n 17 18 1 0\n 18 19 1 0\n 18 20 2 0\n 21 22 2 0\n 21 27 1 0\n 22 23 1 0\n 23 24 2 0\n 24 25 1 0\n 24 26 1 0\n 26 27 2 0\nM END\n","name":"DAV-CRI-25b90884-3","smiles":"CC(=O)NC(C#CC(NC(=O)CCl)c1cccc(Cl)c1)c1ccc(O)cc1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3968,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26140,26170]},{"id":45,"sdf_info":"DAR-DIA-fb20be43-17\n RDKit 3D\n\n 29 31 0 0 0 0 0 0 0 0999 V2000\n 8.2780 -7.6100 22.6370 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8110 -6.6280 22.2960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1880 -5.3180 21.8400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4090 -5.2420 20.6900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8690 -4.0760 20.3060 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0590 -2.9500 21.0100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4310 -1.6470 20.5450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6370 -1.4930 19.0980 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8010 -0.2440 18.5580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9690 -0.1190 17.3770 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7720 0.8850 19.3850 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5050 1.6100 19.5670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4150 2.2080 20.9630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6230 2.8640 21.3270 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6930 1.9340 21.4190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0050 1.3040 20.0700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8280 -2.9630 22.1690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0640 -1.7070 22.9930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4660 -1.6640 23.4290 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2680 -1.2910 22.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7460 -1.1790 22.5960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9550 -0.4270 23.8440 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1140 0.3460 23.9860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3010 0.9660 24.9960 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1350 0.3980 22.8610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4790 -1.2530 22.2940 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9880 -0.4440 24.9530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5640 -0.5980 24.4390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3960 -4.1620 22.5840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 2 0\n 3 29 1 0\n 4 5 1 0\n 5 6 2 0\n 6 7 1 0\n 6 17 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 2 0\n 9 11 1 0\n 11 12 1 0\n 11 16 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 17 18 1 0\n 17 29 2 0\n 18 19 1 0\n 19 20 1 0\n 19 28 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 22 27 1 0\n 23 24 2 0\n 23 25 1 0\n 25 26 1 0\n 27 28 1 0\nM END\n","name":"DAR-DIA-fb20be43-17","smiles":"N#Cc1cnc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3969,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26097,26098,26135]},{"id":46,"sdf_info":"TAM-UNI-d1c3dd9f-11\n RDKit 3D\n\n 31 34 0 0 1 0 0 0 0 0999 V2000\n 10.5140 5.7950 24.5240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9000 6.0930 25.0720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0280 6.4990 26.1940 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0050 5.8970 24.2850 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8490 5.3990 22.9110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9960 3.8860 22.9000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7620 3.2530 23.5210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7710 1.7560 23.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8560 1.0430 22.8390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4500 -0.2510 22.7200 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3110 -1.3640 22.2950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1300 -0.3570 23.0560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2960 -1.4680 23.0890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9670 -1.3300 23.4710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0650 -2.5550 23.5010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3140 -3.3020 22.2030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4820 -4.5080 22.2580 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2690 -4.6460 21.5730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8600 -3.7480 20.8900 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4690 -5.9330 21.6940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4860 -6.4840 23.3870 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0600 -5.5510 23.1150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4480 -4.8900 24.4290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8190 -5.7310 25.4670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2030 -5.2160 26.7010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2140 -3.8390 26.8970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8420 -2.9950 25.8570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4600 -3.5040 24.6210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4760 -0.0770 23.8220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3300 1.0210 23.7810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6620 0.8900 23.3980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 2 0\n 8 31 1 0\n 9 10 1 0\n 10 11 1 0\n 10 12 1 0\n 12 13 1 0\n 12 31 2 0\n 13 14 2 0\n 14 15 1 0\n 14 29 1 0\n 15 16 1 0\n 15 28 1 0\n 16 17 1 0\n 17 18 1 0\n 17 22 1 0\n 18 19 2 0\n 18 20 1 0\n 20 21 1 0\n 22 23 1 0\n 23 24 2 0\n 23 28 1 0\n 24 25 1 0\n 25 26 2 0\n 26 27 1 0\n 27 28 2 0\n 29 30 2 0\n 30 31 1 0\nM END\n","name":"TAM-UNI-d1c3dd9f-11","smiles":"CC(=O)NCCCc1cn(C)c2cc(C3CN(C(=O)CCl)Cc4ccccc43)ccc12","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3970,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26119,26170,26173,26174]},{"id":47,"sdf_info":"MAK-UNK-72b7ba6b-1\n RDKit 3D\n\n 34 37 0 0 0 0 0 0 0 0999 V2000\n 12.7590 4.9950 22.4340 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9080 4.6780 23.2190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9650 5.7280 23.7830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6890 5.6830 23.0560 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8140 6.7640 23.5320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6040 6.8780 22.6170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2290 5.9490 21.6960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1060 6.4320 21.0940 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7710 7.6440 21.6200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7160 8.4980 21.3160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5730 9.7060 21.9880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4990 10.0530 22.9660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3600 11.2160 23.6020 F 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5420 9.1750 23.2510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6940 7.9590 22.5860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7870 3.3700 23.6060 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6980 2.3540 23.0610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1560 0.9680 23.3700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5390 -0.1090 22.5770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0480 -1.3800 22.8560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1790 -1.5570 23.9280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6390 -2.9440 24.2390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2340 -3.0290 23.8170 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1920 -2.6730 22.3890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7840 -2.7700 21.8200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1180 -4.0130 22.2390 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2060 -4.6100 21.3620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9830 -4.1070 20.2950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4980 -5.8950 21.7590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2950 -5.5430 23.0240 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3830 -4.6570 23.5360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8160 -4.4290 23.9950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7950 -0.4810 24.7220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2860 0.7900 24.4410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 16 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 2 0\n 6 15 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 9 15 2 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 12 14 2 0\n 14 15 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 2 0\n 18 34 1 0\n 19 20 1 0\n 20 21 2 0\n 21 22 1 0\n 21 33 1 0\n 22 23 1 0\n 23 24 1 0\n 23 32 1 0\n 24 25 1 0\n 25 26 1 0\n 26 27 1 0\n 26 31 1 0\n 27 28 2 0\n 27 29 1 0\n 29 30 1 0\n 31 32 1 0\n 33 34 2 0\nM CHG 2 4 1 23 1\nM END\n","name":"MAK-UNK-72b7ba6b-1","smiles":"O=C(C[NH2+]Cc1c[nH]c2ccc(F)cc12)NCc1ccc(C[NH+]2CCN(C(=O)CCl)CC2)cc1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3971,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26119]},{"id":48,"sdf_info":"AVI-UNI-70b60925-2\n RDKit 3D\n\n 28 30 0 0 1 0 0 0 0 0999 V2000\n 12.6930 1.2530 23.7320 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7380 1.5980 23.0930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1690 2.9960 23.2700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4270 4.2000 22.9000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1470 0.7120 22.1840 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7100 -0.6420 22.0510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0360 -1.6630 22.9590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6710 -2.0260 22.5330 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1120 -2.9050 23.5700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2240 -3.9540 22.9200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4080 -3.5830 21.8560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5950 -4.5410 21.2600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8000 -4.1880 20.2270 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5860 -5.8570 21.7090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4070 -6.2140 22.7740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2260 -5.2670 23.3800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0190 -5.6230 24.4130 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7160 -0.9240 22.3200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0370 -0.0470 21.1160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7400 0.5260 20.5670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3620 0.2140 19.2650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1770 0.7380 18.7590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8050 0.4390 17.4960 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3690 1.5640 19.5320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7590 1.8670 20.8320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9420 1.3520 21.3520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3130 1.6520 22.6140 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9730 1.1220 21.3940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 28 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 18 1 0\n 9 10 1 0\n 10 11 2 0\n 10 16 1 0\n 11 12 1 0\n 12 13 1 0\n 12 14 2 0\n 14 15 1 0\n 15 16 2 0\n 16 17 1 0\n 18 19 1 0\n 19 20 1 0\n 19 28 1 0\n 20 21 2 0\n 20 26 1 0\n 21 22 1 0\n 22 23 1 0\n 22 24 2 0\n 24 25 1 0\n 25 26 2 0\n 26 27 1 0\nM CHG 1 8 1\nM END\n","name":"AVI-UNI-70b60925-2","smiles":"O=C(CCl)N1CC[NH+](Cc2cc(O)ccc2O)CC(c2cc(O)ccc2O)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3972,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26092,26136,26170]},{"id":49,"sdf_info":"JAN-GHE-6413aaf8-1\n RDKit 3D\n\n 30 33 0 0 0 0 0 0 0 0999 V2000\n 9.8240 9.2040 27.2840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5370 8.2380 26.7860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8620 6.9620 26.3090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6760 6.8270 26.4360 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6230 5.9450 25.7200 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0760 6.1320 25.5740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6060 5.4290 24.3330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0680 4.0640 24.2120 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6150 3.5000 22.9710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2140 2.0380 22.8600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0400 1.0710 23.4210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6800 -0.2700 23.3230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5020 -0.6120 22.6680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6710 0.3540 22.1060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4510 0.3710 21.3930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6310 -0.8530 21.0170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7330 -1.2380 22.1810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0180 -2.4810 21.8570 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0850 -2.4930 20.8540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5010 -3.5080 20.5900 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8030 -1.2820 20.1130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1010 -1.0780 18.7970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6540 0.2280 18.4840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1060 0.7640 19.6140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1980 -0.1650 20.6120 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1220 1.6610 21.0950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1050 2.4630 21.5980 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0400 1.6760 22.2090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6080 4.1350 24.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9290 4.7300 25.2650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 5 30 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 29 1 0\n 9 10 1 0\n 10 11 2 0\n 10 28 1 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 14 15 1 0\n 14 28 2 0\n 15 16 1 0\n 15 26 2 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 2 0\n 19 21 1 0\n 21 22 2 0\n 21 25 1 0\n 22 23 1 0\n 23 24 2 0\n 24 25 1 0\n 26 27 1 0\n 27 28 1 0\n 29 30 1 0\nM END\n","name":"JAN-GHE-6413aaf8-1","smiles":"C=CC(=O)N1CCN(Cc2cccc3c(CCNC(=O)c4ccc[nH]4)c[nH]c23)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3973,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26119]},{"id":50,"sdf_info":"TAM-UNI-d1c3dd9f-12\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n 8.7980 6.9570 23.5970 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6220 5.8320 23.2160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4630 5.5190 22.2840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0010 6.9900 21.3960 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4820 4.8110 23.6310 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5970 5.1380 24.5330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8000 4.2400 24.2810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4060 2.8280 24.1510 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6310 2.0670 23.8760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2730 0.6180 23.5860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9620 -0.0730 22.5950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6280 -1.3990 22.3360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6190 -2.0330 23.0530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9420 -1.3230 24.0390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8360 -2.0000 24.8330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9500 -2.7300 23.9150 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0310 -2.0460 23.1630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9500 -0.8520 23.2530 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1870 -2.7410 22.2880 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2060 -1.9900 21.4880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9810 -2.6540 20.1390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8030 -4.0590 20.2740 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9880 -4.6710 20.7650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3170 -4.2010 22.1740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2610 0.0020 24.3140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5370 2.6770 22.9730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2350 3.4480 23.1350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 27 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 26 1 0\n 9 10 1 0\n 10 11 2 0\n 10 25 1 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 14 15 1 0\n 14 25 2 0\n 15 16 1 0\n 16 17 1 0\n 17 18 2 0\n 17 19 1 0\n 19 20 1 0\n 19 24 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 1 0\n 26 27 1 0\nM END\n","name":"TAM-UNI-d1c3dd9f-12","smiles":"O=C(CCl)N1CCN(Cc2cccc(CNC(=O)N3CCOCC3)c2)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3974,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26119,26170,26173,26174]},{"id":51,"sdf_info":"DAR-DIA-fb20be43-10\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n 12.7060 5.2970 21.2480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4710 6.0670 22.3120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2000 6.9650 21.9940 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3270 5.7360 23.6330 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4330 4.6350 24.0220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9840 3.3220 23.4900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0740 2.1820 23.9140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0630 2.3310 24.7400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4100 0.9730 24.8960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2280 0.0430 24.0190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1080 -1.3200 23.7620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0180 -2.1670 24.3970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4710 -3.0930 23.3940 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5390 -3.9890 24.1000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8680 -4.9710 23.1510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3890 -4.3020 21.9320 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2310 -4.7890 21.3140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8160 -4.2640 20.3180 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5000 -5.9840 21.9040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2860 -5.4170 23.0760 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0700 -3.1360 21.3460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7340 -2.2780 22.4140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0130 -1.9260 22.8960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0110 -1.1510 22.3150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8870 -1.7080 21.4840 F 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1160 0.2090 22.5840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2120 0.8210 23.4480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 27 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 2 0\n 10 27 1 0\n 11 12 1 0\n 11 23 1 0\n 12 13 1 0\n 13 14 1 0\n 13 22 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 21 1 0\n 17 18 2 0\n 17 19 1 0\n 19 20 1 0\n 21 22 1 0\n 23 24 2 0\n 24 25 1 0\n 24 26 1 0\n 26 27 2 0\nM CHG 1 13 1\nM END\n","name":"DAR-DIA-fb20be43-10","smiles":"CC(=O)NCCC1=CCc2c(C[NH+]3CCN(C(=O)CCl)CC3)cc(F)cc21","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3975,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26097,26098,26135]},{"id":52,"sdf_info":"JAN-GHE-6413aaf8-2\n RDKit 3D\n\n 29 32 0 0 0 0 0 0 0 0999 V2000\n 12.2360 7.4230 28.9750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3850 6.9670 27.7670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2200 7.0030 26.7920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1770 7.4970 27.1210 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3630 6.4600 25.5090 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4440 5.8000 24.7820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3220 5.0740 24.0720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6200 4.9260 22.6390 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7000 3.9440 22.4620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1670 2.5490 22.7460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9960 1.6320 23.3820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5160 0.3520 23.6450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2190 0.0210 23.2670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3860 0.9370 22.6320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0680 0.9470 22.1230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0980 -0.2230 22.1600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5170 -1.2610 21.1320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5350 -2.3550 21.1120 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3040 -2.1600 20.5430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5030 -3.0530 20.5270 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9700 -0.8760 19.9630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6800 -0.2470 18.9830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0050 0.9670 18.7160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9170 1.0300 19.5400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8980 -0.1030 20.3040 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8000 2.1760 21.5920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9160 2.9440 21.7490 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8740 2.1990 22.3760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5140 6.3190 24.3320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 5 29 1 0\n 6 7 1 0\n 7 8 1 0\n 7 29 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 2 0\n 10 28 1 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 14 15 1 0\n 14 28 2 0\n 15 16 1 0\n 15 26 2 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 2 0\n 19 21 1 0\n 21 22 2 0\n 21 25 1 0\n 22 23 1 0\n 23 24 2 0\n 24 25 1 0\n 26 27 1 0\n 27 28 1 0\nM CHG 1 8 1\nM END\n","name":"JAN-GHE-6413aaf8-2","smiles":"C=CC(=O)N1CC([NH2+]Cc2cccc3c(CCNC(=O)c4ccc[nH]4)c[nH]c23)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3976,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26119]},{"id":53,"sdf_info":"NIR-THE-0d6461ce-2\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n 9.8190 6.5880 24.9640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7440 5.9730 23.5760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7710 6.1450 22.8960 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7880 5.2230 23.1020 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9800 5.0130 23.9360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7000 3.7530 23.4820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8790 2.5340 23.8690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7940 2.5400 24.6950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3380 1.2570 24.7900 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1320 0.4480 24.0280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0440 -0.9270 23.8280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9580 -1.7580 24.4910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4790 -2.8300 23.5260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4740 -3.7040 24.2630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8650 -4.7690 23.3620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4500 -4.2180 22.0610 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3370 -4.7820 21.4270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9720 -4.3570 20.3660 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5900 -5.9320 22.0830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3370 -5.2840 23.1680 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1440 -3.1020 21.3960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7420 -2.1240 22.3970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9660 -1.5640 23.0050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9700 -0.8280 22.3850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8420 -1.4610 21.6050 F 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0230 0.5460 22.6100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1120 1.2110 23.4300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 27 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 10 27 2 0\n 11 12 1 0\n 11 23 2 0\n 12 13 1 0\n 13 14 1 0\n 13 22 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 21 1 0\n 17 18 2 0\n 17 19 1 0\n 19 20 1 0\n 21 22 1 0\n 23 24 1 0\n 24 25 1 0\n 24 26 2 0\n 26 27 1 0\nM END\n","name":"NIR-THE-0d6461ce-2","smiles":"CC(=O)NCCc1c[nH]c2c(CC3CCN(C(=O)CCl)CC3)cc(F)cc12","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3977,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26093,26097,26098,26119,26130,26135,26162]},{"id":54,"sdf_info":"JOH-PRI-13a2d501-1\n RDKit 3D\n\n 27 29 0 0 1 0 0 0 0 0999 V2000\n 3.9710 1.6240 19.5960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3680 1.8980 19.2290 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1100 0.9400 18.5900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3600 1.0560 17.4220 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6150 -0.2690 19.3600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5200 -1.3220 19.4250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0200 -2.5250 20.2070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5020 -3.7280 20.1590 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1870 -4.5140 20.9550 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8970 -5.9390 21.1710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2020 -3.8150 21.5380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1030 -2.5400 21.1130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0900 -1.5220 21.6640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3090 -2.2060 22.2590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8050 -3.0990 23.3080 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7510 -3.7850 24.1950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0270 -4.8380 25.0080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4190 -4.3020 26.2940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6300 -3.1700 26.6310 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6300 -5.1120 27.0680 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3830 -4.7800 28.3880 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6340 -5.6130 29.1750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4200 -5.3250 30.3200 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0730 -6.9030 28.5990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7810 -6.5210 27.4350 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7560 -5.3200 23.8270 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3020 -4.2100 22.5150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 12 1 0\n 8 9 1 0\n 9 10 1 0\n 9 11 1 0\n 11 12 2 0\n 11 27 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 15 27 1 0\n 16 17 1 0\n 17 18 1 0\n 17 26 1 0\n 18 19 2 0\n 18 20 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 2 0\n 22 24 1 0\n 24 25 1 0\n 26 27 1 0\nM CHG 1 15 1\nM END\n","name":"JOH-PRI-13a2d501-1","smiles":"CNC(=O)CCc1nn(C)c2c1CC[NH+]1CC(C(=O)NNC(=O)CCl)SC21","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3978,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26121]},{"id":55,"sdf_info":"SEL-UNI-cd366922-8\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n 10.5780 6.1050 25.3420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0800 6.3360 25.3660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6200 6.6680 26.3850 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8180 6.1650 24.2240 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1570 5.7580 22.9760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8100 4.4920 22.4460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4340 3.3180 23.3360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5120 3.4270 24.2760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1790 2.3320 25.0830 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2910 1.0490 24.5310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4730 -0.0040 24.9280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6000 -1.2710 24.3670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7130 -2.4300 24.7920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2980 -3.1900 23.6060 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4510 -4.2950 24.0820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9290 -5.1380 22.9280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4180 -4.2970 21.8340 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3520 -4.7650 21.0560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9230 -4.0920 20.1600 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7380 -6.1240 21.3480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4280 -6.2730 23.0940 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9790 -2.9720 21.5240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4880 -2.2820 22.7810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5660 -1.4780 23.3890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3910 -0.4350 22.9810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2530 0.8250 23.5530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1400 1.9870 23.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 27 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 10 26 2 0\n 11 12 2 0\n 12 13 1 0\n 12 24 1 0\n 13 14 1 0\n 14 15 1 0\n 14 23 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 17 22 1 0\n 18 19 2 0\n 18 20 1 0\n 20 21 1 0\n 22 23 1 0\n 24 25 2 0\n 25 26 1 0\n 26 27 1 0\nM END\n","name":"SEL-UNI-cd366922-8","smiles":"CC(=O)NCCC1=CNc2cc(CN3CCN(C(=O)CCl)CC3)ccc2C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3979,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26119]},{"id":56,"sdf_info":"SEL-UNI-49ab05bd-7\n RDKit 3D\n\n 32 35 0 0 1 0 0 0 0 0999 V2000\n 9.0920 -5.0320 27.4080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5060 -4.9700 26.3740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7580 -4.8900 25.0530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6290 -5.5850 24.8540 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9830 -5.5030 23.6810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4660 -4.7230 22.7030 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5920 -4.0060 22.8600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2680 -4.0790 24.0530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3730 -3.2810 23.9830 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3930 -2.7280 22.7950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4560 -1.7630 22.2960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7900 -2.0320 22.9790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8070 -1.0460 22.4190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4240 0.4040 22.6810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0120 0.6640 22.3530 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6720 1.9230 21.8470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5320 2.1680 21.5650 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7460 2.9810 21.6550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6020 3.2440 23.1940 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9530 -0.3450 22.5300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3140 -3.1540 22.0800 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9860 -2.7590 20.7020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4900 -2.5160 20.5870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7920 -3.3230 20.0360 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8780 -1.2530 21.1690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9650 -0.1660 20.1820 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9600 0.8000 20.0760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7650 1.4460 18.9420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7820 2.4380 18.8340 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6090 1.1020 17.8120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6860 0.4410 17.9600 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1160 -0.0590 19.2740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 5 6 2 0\n 6 7 1 0\n 7 8 2 0\n 7 21 1 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 10 21 1 0\n 11 12 1 0\n 11 20 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 15 20 1 0\n 16 17 2 0\n 16 18 1 0\n 18 19 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 2 0\n 23 25 1 0\n 25 26 1 0\n 26 27 1 0\n 26 32 1 0\n 27 28 2 0\n 28 29 1 0\n 28 30 1 0\n 30 31 2 0\n 31 32 1 0\nM END\n","name":"SEL-UNI-49ab05bd-7","smiles":"C#Cc1ncnc2c1nc(C1CCCN(C(=O)CCl)C1)n2CC(=O)CN1C=C(N)C=NC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3980,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26125]},{"id":57,"sdf_info":"MAK-UNK-cd94b63c-1\n RDKit 3D\n\n 24 25 0 0 0 0 0 0 0 0999 V2000\n 12.1480 7.4720 26.5430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4720 7.2050 25.1340 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4250 5.7570 24.8870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8110 5.4760 23.4440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0010 3.6920 23.2060 S 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8160 2.5480 23.9560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9660 2.9630 24.6950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8930 1.1300 23.6650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9230 0.6520 22.8610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9870 -0.7100 22.5870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0420 -1.5900 23.1040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0220 -1.0890 23.9060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9810 -2.0370 24.4800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5020 -2.9370 23.4210 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5970 -3.9080 24.0580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9960 -4.8730 23.0480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5140 -4.1680 21.8490 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3950 -4.6780 21.1790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9790 -4.1240 20.1990 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7080 -5.9320 21.6930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4760 -5.4830 22.8970 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1530 -2.9450 21.3380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7500 -2.1100 22.4620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9360 0.2690 24.1930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 2 0\n 6 8 1 0\n 8 9 2 0\n 8 24 1 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 12 24 2 0\n 13 14 1 0\n 14 15 1 0\n 14 23 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 17 22 1 0\n 18 19 2 0\n 18 20 1 0\n 20 21 1 0\n 22 23 1 0\nM CHG 2 2 1 14 1\nM END\n","name":"MAK-UNK-cd94b63c-1","smiles":"C[NH2+]CCSC(=O)c1cccc(C[NH+]2CCN(C(=O)CCl)CC2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3981,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26119]},{"id":58,"sdf_info":"MAK-UNK-e4a48a85-25\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n 5.6700 -5.0860 22.5930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8660 -3.8620 21.7130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3780 -2.7200 22.2710 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5730 -1.5910 21.5170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1430 -0.3370 22.1600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4410 -0.6480 22.7750 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4670 -0.4540 21.7370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8690 -0.7020 22.2710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0750 -0.0480 23.5720 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3540 0.4290 23.8850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5520 0.9670 24.9390 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4910 0.2650 22.8890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5250 -1.4140 22.2990 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9890 0.1350 24.5490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6430 0.3210 23.8650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2550 -1.5950 20.1840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4590 -0.3590 19.3230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1920 0.4800 19.3330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1560 1.3300 20.5930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8790 2.1540 20.6130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8880 2.1690 19.5950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8160 2.9820 19.8110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1200 3.6960 21.3300 S 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6130 2.9580 21.6810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7250 -2.7900 19.6280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4320 -2.8210 18.4440 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5520 -3.8880 20.4300 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 27 2 0\n 3 4 1 0\n 4 5 1 0\n 4 16 2 0\n 5 6 1 0\n 6 7 1 0\n 6 15 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 9 14 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 14 15 1 0\n 16 17 1 0\n 16 25 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 20 24 2 0\n 21 22 2 0\n 22 23 1 0\n 23 24 1 0\n 25 26 2 0\n 25 27 1 0\nM CHG 1 6 1\nM END\n","name":"MAK-UNK-e4a48a85-25","smiles":"Cc1nc(=O)c(CCCc2ccsc2)c(C[NH+]2CCN(C(=O)CCl)CC2)[nH]1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3982,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26103,26119]},{"id":59,"sdf_info":"DAR-DIA-caba39e3-4\n RDKit 3D\n\n 31 34 0 0 1 0 0 0 0 0999 V2000\n 13.2900 -1.3980 22.2200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1760 -0.1130 22.8140 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0600 0.6220 22.6220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0240 1.9270 23.1030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8860 2.7060 22.9160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8700 4.1310 23.4490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0780 4.0300 24.9490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1150 5.4060 25.4530 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0400 6.0230 26.1030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0180 5.4180 26.2800 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1660 7.4590 26.5860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7710 7.7010 27.3160 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4000 6.0660 25.1930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7390 5.8310 23.7290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8080 6.5460 23.2110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2000 6.3860 21.8860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5090 5.4980 21.0670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4370 4.7800 21.5860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0430 4.9350 22.9100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7900 2.1710 22.2470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5910 2.7600 21.9570 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8130 1.8640 21.2820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5230 0.7060 21.1470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0330 -0.5580 20.4590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5680 -0.3980 20.0890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0400 -1.6840 19.6100 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9310 -2.7430 20.4720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3540 -2.5890 21.9240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5000 -3.7930 20.0810 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7850 0.8850 21.7570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9380 0.1260 21.9580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 2 0\n 3 31 1 0\n 4 5 1 0\n 5 6 1 0\n 5 20 2 0\n 6 7 1 0\n 6 19 1 0\n 7 8 1 0\n 8 9 1 0\n 8 13 1 0\n 9 10 2 0\n 9 11 1 0\n 11 12 1 0\n 13 14 1 0\n 14 15 2 0\n 14 19 1 0\n 15 16 1 0\n 16 17 2 0\n 17 18 1 0\n 18 19 2 0\n 20 21 1 0\n 20 30 1 0\n 21 22 1 0\n 22 23 2 0\n 23 24 1 0\n 23 30 1 0\n 24 25 1 0\n 25 26 1 0\n 26 27 1 0\n 27 28 1 0\n 27 29 2 0\n 30 31 2 0\nM END\n","name":"DAR-DIA-caba39e3-4","smiles":"COc1cc(C2CN(C(=O)CCl)Cc3ccccc32)c2[nH]cc(CCNC(C)=O)c2c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3983,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26097,26098,26135,26159,26174]},{"id":60,"sdf_info":"MAK-UNK-af83ef51-27\n RDKit 3D\n\n 29 31 0 0 0 0 0 0 0 0999 V2000\n 13.5380 5.0370 22.9030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5230 4.0820 23.5120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0510 2.7110 23.4640 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2550 1.6720 22.9670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7970 0.3920 22.9120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0170 -0.6500 22.4190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7160 -0.4020 21.9920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9310 -1.4510 21.4960 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5270 -1.2100 21.1310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6970 -2.4370 21.4700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5220 -2.7310 20.7870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8000 -3.8190 21.0980 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1820 -4.6590 22.0710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3370 -5.8810 22.3940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3500 -4.4120 22.7860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8170 -5.3390 23.8970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4280 -4.7780 25.1990 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0700 -5.2670 25.4890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5710 -4.7870 26.8440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5980 -4.9510 27.8850 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1840 -5.2340 29.1920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9980 -5.3720 30.0630 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7030 -5.3650 29.5090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2450 -7.0850 29.4950 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0390 -4.8410 27.6030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3730 -5.3100 26.1950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1160 -3.2920 22.4840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2330 0.9000 22.0720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9990 1.8930 22.5490 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 2 0\n 4 29 1 0\n 5 6 1 0\n 6 7 2 0\n 7 8 1 0\n 7 28 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 2 0\n 10 27 1 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 13 15 1 0\n 15 16 1 0\n 15 27 2 0\n 16 17 1 0\n 17 18 1 0\n 17 26 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 20 25 1 0\n 21 22 2 0\n 21 23 1 0\n 23 24 1 0\n 25 26 1 0\n 28 29 2 0\nM CHG 1 17 1\nM END\n","name":"MAK-UNK-af83ef51-27","smiles":"CCNc1ccc(NCc2cnc(C)c(C[NH+]3CCN(C(=O)CCl)CC3)c2)cn1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3984,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26090,26091,26093,26097,26098,26103,26119]},{"id":61,"sdf_info":"PAU-UNI-b33c5197-1\n RDKit 3D\n\n 30 33 0 0 1 0 0 0 0 0999 V2000\n 5.6790 -3.0740 20.1640 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3480 -2.5800 21.0280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8420 -3.4320 22.1860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3530 -3.3050 22.3010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7330 -3.2370 23.7200 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6750 -2.4050 24.2420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5050 -1.3980 23.4630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8010 -2.0320 22.9740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5680 -0.9770 22.1880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9240 0.2390 23.0320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7730 0.7160 23.8160 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6540 2.0910 24.0470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7260 2.5160 24.6780 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7010 3.0470 23.4980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3740 4.6920 24.0940 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7460 -0.1900 24.3580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7500 -2.6190 25.5350 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8530 -3.5940 25.8650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5480 -4.1780 27.0900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5810 -5.1730 27.1860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9170 -5.5820 26.0340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2350 -4.9880 24.8160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2020 -3.9920 24.7230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6680 -1.2490 20.9720 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2130 -0.4640 19.9050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6530 0.7840 20.1480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2010 1.5620 19.0880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3210 1.0620 17.7950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8620 -0.1460 17.5770 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3030 -0.9070 18.5900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 24 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 1 0\n 5 23 1 0\n 6 7 1 0\n 6 17 2 0\n 7 8 1 0\n 7 16 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 11 16 1 0\n 12 13 2 0\n 12 14 1 0\n 14 15 1 0\n 17 18 1 0\n 18 19 2 0\n 18 23 1 0\n 19 20 1 0\n 20 21 2 0\n 21 22 1 0\n 22 23 2 0\n 24 25 1 0\n 25 26 2 0\n 25 30 1 0\n 26 27 1 0\n 27 28 2 0\n 28 29 1 0\n 29 30 2 0\nM END\n","name":"PAU-UNI-b33c5197-1","smiles":"O=C(CCn1c(C2CCCN(C(=O)CCl)C2)nc2ccccc21)Nc1cccnc1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3985,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26116,26125]},{"id":62,"sdf_info":"JAN-GHE-6413aaf8-5\n RDKit 3D\n\n 26 28 0 0 0 0 0 0 0 0999 V2000\n 4.4560 -6.5980 22.2970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6660 -6.2340 22.6010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2960 -5.0360 21.9100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8010 -4.5900 20.9120 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4540 -4.4520 22.4380 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0430 -5.0150 23.6640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7140 -3.9380 24.5050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5470 -3.0480 23.6820 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1110 -2.0360 24.5850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2060 -1.2670 23.8640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0390 -1.9510 22.9860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0440 -1.2540 22.3220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1920 0.1100 22.5520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3590 0.7980 23.4300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2260 2.1270 23.8910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0960 3.3000 23.4670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4980 4.5920 24.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3580 5.7230 23.6210 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4990 6.0630 22.3010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7670 5.2710 21.2300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2000 6.9860 21.9910 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1910 2.1940 24.7780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6670 0.9400 24.8940 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3700 0.0960 24.0800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6890 -2.3320 22.7240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0270 -3.2890 21.7430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 5 26 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 25 1 0\n 9 10 1 0\n 10 11 2 0\n 10 24 1 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 14 15 1 0\n 14 24 2 0\n 15 16 1 0\n 15 22 2 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 19 21 2 0\n 22 23 1 0\n 23 24 1 0\n 25 26 1 0\nM END\n","name":"JAN-GHE-6413aaf8-5","smiles":"C=CC(=O)N1CCN(Cc2cccc3c(CCNC(C)=O)c[nH]c23)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3986,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26119]},{"id":64,"sdf_info":"DAR-DIA-caba39e3-11\n RDKit 3D\n\n 32 35 0 0 1 0 0 0 0 0999 V2000\n 13.5990 -1.7310 22.2970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8220 -0.5630 22.0790 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4910 -0.5870 22.3020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7110 0.4800 21.8680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3390 0.4520 22.0990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5260 1.6390 21.6080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8520 2.2720 22.8190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0700 3.4050 22.3090 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4530 4.7500 22.3790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4940 5.0510 22.8950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5510 5.8280 21.8010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0150 7.4110 22.4700 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8230 2.9290 21.7020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1850 1.8640 20.6770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2030 1.4840 19.7620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4740 0.4880 18.8280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7140 -0.1400 18.7890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6950 0.2450 19.6960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4310 1.2420 20.6320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7590 -0.6340 22.7540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3900 -0.6950 23.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8110 -1.7760 23.6550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6350 -2.8150 24.0690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0070 -3.9970 24.7850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6210 -5.0590 23.7690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8340 -4.4430 22.6910 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1430 -4.7030 21.3820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3010 -5.6280 21.0440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5010 -4.2000 20.5020 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0080 -2.7900 23.8410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5560 -1.6940 23.1830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9280 -1.6770 22.9590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 2 0\n 3 32 1 0\n 4 5 1 0\n 5 6 1 0\n 5 20 2 0\n 6 7 1 0\n 6 19 1 0\n 7 8 1 0\n 8 9 1 0\n 8 13 1 0\n 9 10 2 0\n 9 11 1 0\n 11 12 1 0\n 13 14 1 0\n 14 15 2 0\n 14 19 1 0\n 15 16 1 0\n 16 17 2 0\n 17 18 1 0\n 18 19 2 0\n 20 21 1 0\n 20 31 1 0\n 21 22 2 0\n 22 23 1 0\n 23 24 1 0\n 23 30 2 0\n 24 25 1 0\n 25 26 1 0\n 26 27 1 0\n 27 28 1 0\n 27 29 2 0\n 30 31 1 0\n 31 32 2 0\nM END\n","name":"DAR-DIA-caba39e3-11","smiles":"COc1cc(C2CN(C(=O)CCl)Cc3ccccc32)c2ccc(CCNC(C)=O)cc2c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3988,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26097,26098,26135,26159,26174]},{"id":65,"sdf_info":"BEN-VAN-77cef4f8-10\n RDKit 3D\n\n 29 31 0 0 1 0 0 0 0 0999 V2000\n 6.7010 -6.3120 22.5910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1660 -5.1300 22.3130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3920 -4.2080 21.3850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3310 -4.5540 20.9430 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9170 -2.9560 21.0450 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1490 -2.0760 20.1510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3810 -0.6120 20.4900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7620 -0.3360 20.6890 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2610 -1.0400 21.8190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7000 -0.6450 22.1070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6220 -1.6440 22.4020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9470 -1.3120 22.6700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3390 0.0220 22.6400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6050 0.3380 22.8950 F 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4250 1.0280 22.3460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1030 0.6870 22.0800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1190 1.8020 21.7610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2060 2.8760 22.8330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8930 3.6400 22.8920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2990 3.8050 22.5080 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8040 4.6610 23.4920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1230 4.7450 24.7030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6130 5.5920 25.6920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7650 6.3370 25.4650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2920 7.2590 26.5520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6870 7.9510 27.3680 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4000 6.2080 24.2340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9140 5.3880 23.2910 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2180 -2.5430 21.5930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 5 29 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 9 29 1 0\n 10 11 2 0\n 10 16 1 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 13 15 1 0\n 15 16 2 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 18 20 1 0\n 20 21 1 0\n 21 22 2 0\n 21 28 1 0\n 22 23 1 0\n 23 24 2 0\n 24 25 1 0\n 24 27 1 0\n 25 26 3 0\n 27 28 2 0\nM END\n","name":"BEN-VAN-77cef4f8-10","smiles":"C=CC(=O)N1CCOC(c2ccc(F)cc2CC(C)Nc2ccc(C#N)cn2)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3989,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26128,26180]},{"id":66,"sdf_info":"SIM-SYN-7db9eb24-1\n RDKit 3D\n\n 27 29 0 0 1 0 0 0 0 0999 V2000\n 5.8000 -3.3890 20.0520 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0110 -2.3500 20.6130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3200 -2.3430 21.9480 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3930 -3.6090 22.6920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0070 -3.8890 23.2550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9740 -5.1470 24.1110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1090 -5.2080 25.0470 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9180 -5.8300 26.2850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8230 -5.8920 27.0710 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5640 -6.4260 26.6350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9920 -7.4330 25.2830 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4340 -4.6430 24.7460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3360 -3.4030 23.8690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6890 -3.0640 23.4010 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4990 -2.6030 24.5380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5930 -1.6740 24.0370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3440 -2.0310 22.9220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3440 -1.1790 22.4680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5870 0.0220 23.1260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8310 0.3690 24.2390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8280 -0.4760 24.7040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9390 -1.1010 19.8790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9380 0.1060 20.5710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8680 1.3010 19.8630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8000 1.2840 18.4740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8020 0.0730 17.7940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8710 -1.1300 18.4900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 22 1 0\n 3 4 1 0\n 4 5 1 0\n 4 13 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 7 12 1 0\n 8 9 2 0\n 8 10 1 0\n 10 11 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 2 0\n 16 21 1 0\n 17 18 1 0\n 18 19 2 0\n 19 20 1 0\n 20 21 2 0\n 22 23 2 0\n 22 27 1 0\n 23 24 1 0\n 24 25 2 0\n 25 26 1 0\n 26 27 2 0\nM CHG 1 14 1\nM END\n","name":"SIM-SYN-7db9eb24-1","smiles":"O=C(NC1CCN(C(=O)CCl)CC1[NH2+]Cc1ccccc1)c1ccccc1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3990,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26106,26119,26165]},{"id":67,"sdf_info":"BOG-INS-29936cf2-1\n RDKit 3D\n\n 33 38 0 0 1 0 0 0 0 0999 V2000\n 5.5020 -4.2070 20.2580 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1120 -4.8140 21.0940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6890 -6.2250 21.4690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5280 -6.3460 23.2370 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2140 -4.2230 21.7240 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9010 -5.0320 22.7480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3810 -4.1780 23.9100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0480 -2.9530 23.4410 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4280 -2.1450 24.6080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2390 -0.8740 24.3950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9210 0.3470 24.9080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9330 1.2230 24.4640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0190 2.7080 24.7800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0860 3.8700 25.0270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1730 5.3540 25.3430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1100 5.9940 25.9730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1840 7.3520 26.2650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3300 8.0600 25.9180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4040 9.3590 26.1940 F 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4000 7.4320 25.2880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3140 6.0730 25.0020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3450 5.4520 24.3910 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8140 0.5140 23.7050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9960 0.9150 23.0310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6900 -0.0440 22.3410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2420 -1.3900 22.2990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0930 -1.7200 22.9690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3870 -0.7740 23.6670 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7020 -2.8930 25.8830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4220 -2.1240 25.7220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1920 -2.1870 22.5210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9280 -2.2100 21.2130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5740 -2.8490 21.3140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 33 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 31 1 0\n 9 10 1 0\n 9 29 1 0\n 9 30 1 0\n 10 11 2 0\n 10 28 1 0\n 11 12 1 0\n 12 13 1 0\n 12 23 1 0\n 13 14 3 0\n 14 15 1 0\n 15 16 2 0\n 15 21 1 0\n 16 17 1 0\n 17 18 2 0\n 18 19 1 0\n 18 20 1 0\n 20 21 2 0\n 21 22 1 0\n 23 24 1 0\n 23 28 2 0\n 24 25 2 0\n 25 26 1 0\n 26 27 2 0\n 27 28 1 0\n 29 30 1 0\n 31 32 1 0\n 31 33 1 0\n 32 33 1 0\nM CHG 1 28 1\nM END\n","name":"BOG-INS-29936cf2-1","smiles":"O=C(CCl)N1CCN(C2(C3=CC(C#Cc4ccc(F)cc4O)c4cccc[n+]43)CC2)C2CC21","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3991,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26119]},{"id":68,"sdf_info":"DAV-CRI-1c77f7a9-3\n RDKit 3D\n\n 28 31 0 0 1 0 0 0 0 0999 V2000\n 5.0420 -4.0240 21.6610 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8640 -4.2690 22.8220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5830 -4.9560 23.2660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9830 -6.4830 24.0900 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8370 -3.9230 23.7690 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5650 -4.2430 25.1770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8670 -4.3350 25.9580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0300 -5.2600 26.9850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2230 -5.3360 27.6960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2780 -4.4840 27.3920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1010 -3.5680 26.3610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9140 -3.4810 25.6370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7250 -2.4810 24.5060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0240 -1.8940 23.9790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4930 -0.6880 24.4900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6820 -0.1540 24.0040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3930 -0.8260 23.0150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9150 -2.0300 22.5120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7270 -2.5740 22.9890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0880 -3.2560 23.3660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7740 -2.3360 22.1970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5280 -1.6150 21.2830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2140 -0.6950 20.1140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6710 0.5640 20.3450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3850 1.4040 19.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6530 0.9560 17.9830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1750 -0.2620 17.7790 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4570 -1.0830 18.8010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 20 1 0\n 6 7 1 0\n 7 8 1 0\n 7 12 2 0\n 8 9 2 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 20 1 0\n 14 15 2 0\n 14 19 1 0\n 15 16 1 0\n 16 17 2 0\n 17 18 1 0\n 18 19 2 0\n 20 21 1 0\n 21 22 3 0\n 22 23 1 0\n 23 24 2 0\n 23 28 1 0\n 24 25 1 0\n 25 26 2 0\n 26 27 1 0\n 27 28 2 0\nM END\n","name":"DAV-CRI-1c77f7a9-3","smiles":"O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1C#Cc1cccnc1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3992,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26110,26128,26136,26171,26174]},{"id":69,"sdf_info":"ANT-STE-dbb91f63-2\n RDKit 3D\n\n 24 26 0 0 0 0 0 0 0 0999 V2000\n 13.8920 6.3320 21.9980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9000 4.9290 22.2200 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9670 4.3670 23.0180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2230 5.1710 23.8730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2590 4.5990 24.6950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0430 3.2260 24.6620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7930 2.4320 23.8010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5800 1.0500 23.7590 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6660 0.3650 24.4960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8190 -0.9310 24.1210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0310 -2.1160 24.6550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5400 -2.9240 23.5320 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7000 -3.9880 24.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1010 -4.8740 23.0240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5470 -4.0760 21.9180 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4320 -4.5590 21.2230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9670 -3.9220 20.3180 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8120 -5.8910 21.6120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6040 -5.6300 22.8930 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1120 -2.7790 21.5140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7000 -2.0400 22.7070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8070 -0.9770 23.1880 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2260 0.2000 23.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7600 2.9920 22.9720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 2 0\n 3 24 1 0\n 4 5 1 0\n 5 6 2 0\n 6 7 1 0\n 7 8 1 0\n 7 24 2 0\n 8 9 1 0\n 8 23 1 0\n 9 10 2 0\n 10 11 1 0\n 10 22 1 0\n 11 12 1 0\n 12 13 1 0\n 12 21 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 15 20 1 0\n 16 17 2 0\n 16 18 1 0\n 18 19 1 0\n 20 21 1 0\n 22 23 2 0\nM END\n","name":"ANT-STE-dbb91f63-2","smiles":"COc1cccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3993,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26173]},{"id":70,"sdf_info":"ANT-STE-dbb91f63-1\n RDKit 3D\n\n 24 26 0 0 0 0 0 0 0 0999 V2000\n 6.3470 -5.8180 21.2650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8000 -4.6040 20.7720 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5010 -3.4550 20.8810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7850 -3.4720 21.4150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5070 -2.2880 21.5270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9280 -1.0970 21.1010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6550 0.0940 21.2150 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9210 0.2090 21.6960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2050 1.5340 21.6120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5060 2.1980 22.0300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2190 3.5160 22.6150 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2730 3.2980 23.7220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9340 4.5940 24.4420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1390 5.3930 24.7130 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1720 6.1790 25.8700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2300 6.1920 26.6140 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4000 7.0180 26.1850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5160 7.2640 27.9440 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3120 5.3870 23.8240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4910 4.0400 23.1400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1130 2.1590 21.0950 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2280 1.2840 20.8730 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6440 -1.0800 20.5670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9220 -2.2640 20.4550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 2 0\n 3 24 1 0\n 4 5 1 0\n 5 6 2 0\n 6 7 1 0\n 6 23 1 0\n 7 8 1 0\n 7 22 1 0\n 8 9 2 0\n 9 10 1 0\n 9 21 1 0\n 10 11 1 0\n 11 12 1 0\n 11 20 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 14 19 1 0\n 15 16 2 0\n 15 17 1 0\n 17 18 1 0\n 19 20 1 0\n 21 22 2 0\n 23 24 2 0\nM CHG 1 11 1\nM END\n","name":"ANT-STE-dbb91f63-1","smiles":"COc1ccc(-n2cc(C[NH+]3CCN(C(=O)CCl)CC3)nn2)cc1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3994,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26173]},{"id":71,"sdf_info":"MAK-UNK-702fb7d3-7\n RDKit 3D\n\n 43 48 0 0 1 0 0 0 0 0999 V2000\n 5.5990 -3.9880 21.4580 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5790 -5.0530 22.0120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3130 -6.2380 21.4070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8150 -6.5330 22.3160 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8790 -5.2030 23.2150 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8800 -6.5230 23.8610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6730 -6.6490 24.7770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0100 -7.8640 24.9210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9110 -7.9610 25.7680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4540 -6.8600 26.4840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1260 -5.6540 26.3220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2260 -5.5340 25.4780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9460 -4.2090 25.2950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1400 -2.9980 25.7400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7200 -2.0570 26.5840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9780 -0.9520 26.9900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6680 -0.7940 26.5510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0990 -1.7410 25.7080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8300 -2.8510 25.2960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1680 -4.0550 23.8010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9380 -2.8330 23.5320 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1760 -2.8490 24.3240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1970 -1.9100 23.6910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6010 -2.0260 23.8340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1470 -0.9980 23.1240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5670 -0.7300 23.0050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4200 -1.7120 22.5130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7830 -1.4550 22.3980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2920 -0.2170 22.7760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4390 0.7640 23.2690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0770 0.5080 23.3840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2610 1.4470 23.8560 F 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1270 -0.2850 22.5550 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3250 1.0790 21.5750 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0380 2.2650 22.3410 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6810 1.1330 21.0960 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2350 0.9850 20.2230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9620 1.5370 20.3230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0920 1.4620 19.2420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5180 0.8310 18.0770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7480 0.3040 17.9990 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6020 0.3670 19.0320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9210 -0.8280 22.8940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 20 1 0\n 6 7 1 0\n 7 8 1 0\n 7 12 2 0\n 8 9 2 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 20 1 0\n 14 15 2 0\n 14 19 1 0\n 15 16 1 0\n 16 17 2 0\n 17 18 1 0\n 18 19 2 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 1 0\n 23 43 2 0\n 24 25 2 0\n 25 26 1 0\n 25 33 1 0\n 26 27 2 0\n 26 31 1 0\n 27 28 1 0\n 28 29 2 0\n 29 30 1 0\n 30 31 2 0\n 31 32 1 0\n 33 34 1 0\n 33 43 1 0\n 34 35 2 0\n 34 36 2 0\n 34 37 1 0\n 37 38 2 0\n 37 42 1 0\n 38 39 1 0\n 39 40 2 0\n 40 41 1 0\n 41 42 2 0\nM CHG 1 21 1\nM END\n","name":"MAK-UNK-702fb7d3-7","smiles":"O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1[NH2+]Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3995,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26103]},{"id":72,"sdf_info":"MAK-UNK-af83ef51-14\n RDKit 3D\n\n 32 33 0 0 1 0 0 0 0 0999 V2000\n 6.1100 -5.6340 19.8980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6960 -5.6220 21.1920 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2100 -4.8400 22.1230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2630 -4.1420 21.8870 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8470 -4.8150 23.5030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8890 -4.2690 24.4760 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3760 -5.4620 25.4610 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4800 -5.9370 26.2550 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3440 -4.9570 26.3280 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7830 -6.6880 24.5660 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4240 -7.2600 25.2620 S 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6620 -7.4220 26.8670 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3410 -6.3400 25.0280 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0960 -8.5420 24.6940 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0910 -3.9420 23.4720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2090 -2.9330 22.5210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3420 -2.1280 22.4830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3560 -2.3470 23.4090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6010 -1.4740 23.3780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2070 -0.0590 23.3450 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7960 0.5800 24.5340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4940 2.0700 24.5860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7140 2.7110 23.2800 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1590 4.0380 23.2550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3520 4.6260 24.2830 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3970 4.7340 21.9250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5840 6.0430 22.1450 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4960 2.0100 22.0050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7920 0.5220 22.1250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2500 -3.3520 24.3650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1120 -4.1510 24.3940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0190 -5.2440 25.4470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 5 15 1 0\n 6 7 1 0\n 7 8 2 0\n 7 9 2 0\n 7 10 1 0\n 10 11 1 0\n 11 12 1 0\n 11 13 2 0\n 11 14 2 0\n 15 16 2 0\n 15 31 1 0\n 16 17 1 0\n 17 18 2 0\n 18 19 1 0\n 18 30 1 0\n 19 20 1 0\n 20 21 1 0\n 20 29 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 1 0\n 23 28 1 0\n 24 25 2 0\n 24 26 1 0\n 26 27 1 0\n 28 29 1 0\n 30 31 2 0\n 31 32 1 0\nM CHG 1 20 1\nM END\n","name":"MAK-UNK-af83ef51-14","smiles":"COC(=O)C(NS(=O)(=O)NS(N)(=O)=O)c1ccc(C[NH+]2CCN(C(=O)CCl)CC2)cc1C","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3996,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26090,26091,26093,26097,26098,26103,26119]},{"id":73,"sdf_info":"NIR-THE-0d6461ce-3\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n 11.4710 7.0550 28.1070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7620 7.5690 27.4910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5720 8.1310 28.1750 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0010 7.3910 26.1540 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0090 6.7030 25.3150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6400 5.4660 24.6950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5810 4.6850 23.9340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3440 5.1560 23.6060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6910 4.1670 22.9300 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5250 3.0890 22.8440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3250 1.8440 22.2590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0990 1.5730 21.6390 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8380 0.2390 21.0780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8000 -0.7560 22.2290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4480 -2.1630 21.7670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3070 -2.1690 20.8350 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4390 -3.2670 20.8550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5000 -3.3030 20.1080 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6860 -4.4140 21.8220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 -5.9330 21.1030 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0300 -1.0750 19.8890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4570 0.2800 20.4360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3200 0.8710 22.2790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5360 1.1500 22.8950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4810 0.2140 22.9070 F 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7290 2.3970 23.4790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7290 3.3630 23.4560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 27 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 10 27 2 0\n 11 12 1 0\n 11 23 2 0\n 12 13 1 0\n 13 14 1 0\n 13 22 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 21 1 0\n 17 18 2 0\n 17 19 1 0\n 19 20 1 0\n 21 22 1 0\n 23 24 1 0\n 24 25 1 0\n 24 26 2 0\n 26 27 1 0\nM END\n","name":"NIR-THE-0d6461ce-3","smiles":"CC(=O)NCCc1c[nH]c2c(NC3CCN(C(=O)CCl)CC3)cc(F)cc12","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3997,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26093,26097,26098,26119,26130,26135,26162]},{"id":74,"sdf_info":"MAK-UNK-af83ef51-25\n RDKit 3D\n\n 31 33 0 0 1 0 0 0 0 0999 V2000\n 12.9080 0.6650 24.5680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4060 1.2120 23.2390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4640 0.3470 22.6190 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2230 1.0170 22.4980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4760 0.5220 21.2700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5110 -0.5130 21.6660 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6120 -0.7260 20.5200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5890 -1.8180 20.7950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2140 -3.0000 21.4080 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6830 -4.2620 21.1180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7390 -4.3600 20.3830 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3010 -5.5070 21.7320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1280 -6.2710 22.8310 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3800 -2.9080 22.3020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2810 -1.7390 21.9320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5970 2.4750 22.3780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1390 2.7670 21.0950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7050 2.5470 23.4030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1150 2.6820 24.6870 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3460 3.8750 24.7320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2400 5.0660 24.4280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3790 6.2760 24.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5960 6.0100 22.8890 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3820 6.6750 22.6800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9630 7.5930 23.6380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7590 8.2620 23.4440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9960 8.0120 22.3080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6800 8.7490 22.1060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6950 9.3010 21.9540 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4710 7.0820 21.3880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6340 6.4450 21.5900 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 18 1 0\n 3 4 1 0\n 4 5 1 0\n 4 16 1 0\n 5 6 1 0\n 6 7 1 0\n 6 15 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 9 14 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 14 15 1 0\n 16 17 1 0\n 16 18 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 1 0\n 24 25 2 0\n 24 31 1 0\n 25 26 1 0\n 26 27 2 0\n 27 28 1 0\n 27 30 1 0\n 28 29 3 0\n 30 31 2 0\nM CHG 1 6 1\nM END\n","name":"MAK-UNK-af83ef51-25","smiles":"CC1OC(C[NH+]2CCN(C(=O)CCl)CC2)C(O)C1OCCCNc1ccc(C#N)cn1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3998,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26090,26091,26093,26097,26098,26103,26119]},{"id":75,"sdf_info":"MAK-UNK-176ca439-4\n RDKit 3D\n\n 26 28 0 0 1 0 0 0 0 0999 V2000\n 12.3970 6.9360 26.4780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4000 7.1850 25.0800 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8220 6.0170 24.3920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8510 6.2780 22.8940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2990 5.0280 22.1540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3490 3.8800 22.4560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3110 3.6150 23.9520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4230 2.5450 24.2340 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7500 1.2850 23.8780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9580 1.0460 23.2290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3030 -0.2490 22.8570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4430 -1.3060 23.1350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2390 -1.0540 23.7850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2910 -2.2000 24.0930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6220 -2.6300 22.8570 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6100 -3.6280 23.2390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8130 -4.1170 22.0390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3880 -3.0000 21.1810 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1710 -3.1080 20.4990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5000 -4.0960 20.6210 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6980 -1.9740 19.6040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8160 -0.4330 20.4860 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1850 -1.7730 21.0240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9630 -1.4420 22.2900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8810 0.2370 24.1610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8700 4.8700 24.6890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 1 0\n 3 26 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 7 26 1 0\n 8 9 1 0\n 9 10 2 0\n 9 25 1 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 13 14 1 0\n 13 25 2 0\n 14 15 1 0\n 15 16 1 0\n 15 24 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 18 23 1 0\n 19 20 2 0\n 19 21 1 0\n 21 22 1 0\n 23 24 1 0\nM CHG 1 15 1\nM END\n","name":"MAK-UNK-176ca439-4","smiles":"COC1CCCC(Oc2cccc(C[NH+]3CCN(C(=O)CCl)CC3)c2)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3943,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26119]},{"id":76,"sdf_info":"MAK-UNK-8fdbca50-10\n RDKit 3D\n\n 40 43 0 0 1 0 0 0 0 0999 V2000\n 4.1240 8.1680 20.5020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0450 7.2910 21.2400 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3940 7.8750 21.2260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2460 7.2110 22.3020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6700 7.8360 23.4990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4090 6.9120 24.1770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0480 7.1350 25.4600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2600 6.5190 25.7490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8730 6.7330 26.9790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2720 7.5620 27.9210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0590 8.1770 27.6320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4460 7.9640 26.4020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2850 8.5520 26.1260 F 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4300 5.7600 23.4390 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2230 4.3350 23.8860 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6840 3.2310 23.1350 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0290 4.0990 25.2930 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9240 4.4880 23.5520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4240 5.7060 23.1060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7810 5.8430 22.8350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6110 4.7430 23.0220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1110 3.5750 23.4530 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8060 3.4260 23.7190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2770 2.0860 24.2050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4000 1.3120 24.8770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7680 1.3160 23.0610 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1730 1.6750 21.6940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9160 0.2630 23.2690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5850 -0.0300 24.3850 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3890 -0.5330 22.0860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5240 -1.6600 22.6330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8740 -2.4780 21.5260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2840 -1.6230 20.4830 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1400 -2.0790 19.8230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6640 -3.1420 20.1120 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4980 -1.2280 18.7390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2620 0.4280 19.3470 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8350 -0.3120 20.1030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4900 0.3950 21.2820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7240 5.9250 22.2810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 4 40 2 0\n 5 6 2 0\n 6 7 1 0\n 6 14 1 0\n 7 8 2 0\n 7 12 1 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 14 15 1 0\n 14 40 1 0\n 15 16 2 0\n 15 17 2 0\n 15 18 1 0\n 18 19 2 0\n 18 23 1 0\n 19 20 1 0\n 20 21 2 0\n 21 22 1 0\n 22 23 2 0\n 23 24 1 0\n 24 25 1 0\n 24 26 1 0\n 26 27 1 0\n 26 28 1 0\n 28 29 2 0\n 28 30 1 0\n 30 31 1 0\n 30 39 1 0\n 31 32 1 0\n 32 33 1 0\n 33 34 1 0\n 33 38 1 0\n 34 35 2 0\n 34 36 1 0\n 36 37 1 0\n 38 39 1 0\nM CHG 1 2 1\nM END\n","name":"MAK-UNK-8fdbca50-10","smiles":"C[NH2+]Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2C(C)N(C)C(=O)C2CCN(C(=O)CCl)CC2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3999,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26098]},{"id":77,"sdf_info":"DAR-DIA-fb20be43-15\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n 12.7930 5.1660 21.3020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4820 6.0330 22.3420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1680 6.9540 21.9950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3190 5.7640 23.6750 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4780 4.6360 24.1000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1170 3.3310 23.6530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1990 2.1710 24.0030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1600 2.2170 24.8860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5890 0.9790 24.9240 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2660 0.1520 24.0680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0490 -1.1920 23.7830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9190 -1.9600 24.4510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3990 -2.9730 23.5220 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4170 -3.7770 24.2670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7690 -4.8380 23.3900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3620 -4.2880 22.0880 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2240 -4.8160 21.4670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8670 -4.3880 20.4040 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4400 -5.9320 22.1380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2100 -5.2290 23.2160 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0950 -3.1990 21.4230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7270 -2.2490 22.4290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8690 -1.8570 22.8770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9060 -1.1670 22.2590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9520 -2.0300 21.1060 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0920 0.1800 22.5680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2800 0.8620 23.4720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 27 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 10 27 2 0\n 11 12 1 0\n 11 23 2 0\n 12 13 1 0\n 13 14 1 0\n 13 22 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 21 1 0\n 17 18 2 0\n 17 19 1 0\n 19 20 1 0\n 21 22 1 0\n 23 24 1 0\n 24 25 1 0\n 24 26 2 0\n 26 27 1 0\nM CHG 1 13 1\nM END\n","name":"DAR-DIA-fb20be43-15","smiles":"CC(=O)NCCc1c[nH]c2c(C[NH+]3CCN(C(=O)CCl)CC3)cc(Cl)cc12","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4000,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26097,26098,26135]},{"id":78,"sdf_info":"MAK-UNK-af83ef51-20\n RDKit 3D\n\n 27 28 0 0 1 0 0 0 0 0999 V2000\n 8.5480 6.2570 22.8920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8780 6.0820 23.6080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5040 4.8240 23.1770 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7530 4.6180 23.9240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2990 3.2310 23.6250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3800 2.2510 24.0850 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5650 0.9520 23.7690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6040 0.5940 22.9160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8020 -0.7430 22.5830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9620 -1.7210 23.1040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9260 -1.3500 23.9560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0020 -2.4100 24.5310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4640 -3.2350 23.4400 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5590 -4.2220 24.0530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8990 -5.1110 23.0100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3920 -4.3250 21.8740 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2380 -4.7700 21.2170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8010 -4.1500 20.2870 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5390 -6.0370 21.6820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3150 -5.6250 22.9070 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0420 -3.0880 21.4120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6990 -2.3360 22.5590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7180 -0.0170 24.2960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7050 5.5960 23.5340 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9820 5.4610 22.1480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9200 6.5720 21.7080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.6240 7.4060 21.3770 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 4 24 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 23 1 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 1 0\n 11 23 2 0\n 12 13 1 0\n 13 14 1 0\n 13 22 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 21 1 0\n 17 18 2 0\n 17 19 1 0\n 19 20 1 0\n 21 22 1 0\n 24 25 1 0\n 25 26 1 0\n 26 27 3 0\nM CHG 2 3 1 13 1\nM END\n","name":"MAK-UNK-af83ef51-20","smiles":"CC[NH2+]C(COc1cccc(C[NH+]2CCN(C(=O)CCl)CC2)c1)OCC#N","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4001,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26090,26091,26093,26097,26098,26103,26119]},{"id":79,"sdf_info":"DAR-DIA-fb20be43-18\n RDKit 3D\n\n 29 31 0 0 0 0 0 0 0 0999 V2000\n 8.3780 -6.3670 23.3560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7720 -6.3100 22.0730 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2070 -5.1620 21.6440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3940 -5.1250 20.5160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8420 -3.9740 20.1060 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0510 -2.8230 20.7640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4120 -1.5330 20.2760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9380 -1.1980 18.9450 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1030 0.1130 18.5840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5330 0.3860 17.4970 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7710 1.1340 19.4820 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4340 1.7440 19.4130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9570 2.1680 20.7940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9750 2.8590 21.5060 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0760 2.0000 21.7710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7590 1.5540 20.4870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8560 -2.8000 21.8990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1170 -1.5180 22.6720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4960 -1.5230 23.1780 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3650 -1.1460 22.0520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8270 -1.0820 22.4700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9930 -0.3640 23.7430 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1640 0.3730 23.9610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3160 0.9650 24.9940 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2410 0.4220 22.8900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5710 -1.2260 22.3040 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9720 -0.3790 24.8030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5720 -0.4820 24.2150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4390 -3.9820 22.3430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 2 0\n 3 29 1 0\n 4 5 1 0\n 5 6 2 0\n 6 7 1 0\n 6 17 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 2 0\n 9 11 1 0\n 11 12 1 0\n 11 16 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 17 18 1 0\n 17 29 2 0\n 18 19 1 0\n 19 20 1 0\n 19 28 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 22 27 1 0\n 23 24 2 0\n 23 25 1 0\n 25 26 1 0\n 27 28 1 0\nM END\n","name":"DAR-DIA-fb20be43-18","smiles":"COc1cnc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4002,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26097,26098,26135]},{"id":80,"sdf_info":"DUN-NEW-f8ce3686-24\n RDKit 3D\n\n 26 28 0 0 0 0 0 0 0 0999 V2000\n 12.7830 5.1920 21.2600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5090 6.0040 22.3200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1960 6.9340 21.9970 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3800 5.6750 23.6440 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5390 4.5360 24.0390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1520 3.2480 23.5160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2500 2.0770 23.8700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1650 2.1400 24.6960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6250 0.8890 24.7620 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3680 0.0510 23.9790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2060 -1.3080 23.7340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0640 -2.0770 24.3780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5010 -3.0240 23.4040 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5740 -3.8990 24.1410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8880 -4.9000 23.2240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3960 -4.2570 21.9950 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2290 -4.7540 21.4030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8040 -4.2510 20.4000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5010 -5.9320 22.0300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2940 -5.3320 23.1930 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0750 -3.1080 21.3750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7560 -2.2290 22.4140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0840 -1.9860 22.8970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1330 -1.2900 22.3040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2770 0.0700 22.5620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4000 0.7530 23.3980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 26 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 10 26 2 0\n 11 12 1 0\n 11 23 2 0\n 12 13 1 0\n 13 14 1 0\n 13 22 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 21 1 0\n 17 18 2 0\n 17 19 1 0\n 19 20 1 0\n 21 22 1 0\n 23 24 1 0\n 24 25 2 0\n 25 26 1 0\nM CHG 1 13 1\nM END\n","name":"DUN-NEW-f8ce3686-24","smiles":"CC(=O)NCCc1c[nH]c2c(C[NH+]3CCN(C(=O)CCl)CC3)cccc12","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4003,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26090,26179]},{"id":81,"sdf_info":"MAK-UNK-702fb7d3-10\n RDKit 3D\n\n 43 48 0 0 1 0 0 0 0 0999 V2000\n 5.8010 -4.1220 19.7720 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3030 -4.5350 20.7810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1330 -5.9940 21.1720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6520 -6.0980 22.8830 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0440 -3.6740 21.5970 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1900 -2.2670 21.1920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4640 -1.7270 21.8210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2520 -0.8280 21.1100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4290 -0.3560 21.6770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8180 -0.7720 22.9450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0620 -0.3100 23.5740 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4570 0.9800 22.9900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6130 2.0950 23.6000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1160 3.3440 24.0360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0480 4.0430 24.5180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1120 5.3800 25.0770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2600 5.7400 26.1150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3210 7.0210 26.6520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2340 7.9440 26.1490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0850 7.5830 25.1100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0240 6.3020 24.5740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8390 5.9580 23.5800 F 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9320 3.2660 24.3730 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3670 3.7200 24.8270 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4280 2.7310 24.3660 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2940 3.8200 26.2620 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9820 5.2620 24.1180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0860 5.4320 22.7410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7770 6.6640 22.1750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3690 7.7040 23.0050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2750 7.5200 24.3300 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5680 6.3390 24.8940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2580 2.0640 23.8140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0170 -1.6580 23.6460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8350 -2.1390 23.0910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9440 -3.1160 23.8410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6160 -3.7940 25.0240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1820 -3.5160 26.3160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8000 -4.1380 27.3960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8430 -5.0320 27.1790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2680 -5.3020 25.8840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6590 -4.6860 24.7960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6500 -4.2080 22.8280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 43 1 0\n 6 7 1 0\n 7 8 1 0\n 7 35 2 0\n 8 9 2 0\n 9 10 1 0\n 10 11 1 0\n 10 34 2 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 33 2 0\n 14 15 2 0\n 15 16 1 0\n 15 23 1 0\n 16 17 2 0\n 16 21 1 0\n 17 18 1 0\n 18 19 2 0\n 19 20 1 0\n 20 21 2 0\n 21 22 1 0\n 23 24 1 0\n 23 33 1 0\n 24 25 2 0\n 24 26 2 0\n 24 27 1 0\n 27 28 2 0\n 27 32 1 0\n 28 29 1 0\n 29 30 2 0\n 30 31 1 0\n 31 32 2 0\n 34 35 1 0\n 35 36 1 0\n 36 37 1 0\n 36 43 1 0\n 37 38 2 0\n 37 42 1 0\n 38 39 1 0\n 39 40 2 0\n 40 41 1 0\n 41 42 2 0\nM CHG 1 11 1\nM END\n","name":"MAK-UNK-702fb7d3-10","smiles":"O=C(CCl)N1Cc2ccc([NH2+]Cc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)cc2C(c2ccccc2)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4004,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26103]},{"id":82,"sdf_info":"MAK-UNK-8fdbca50-16\n RDKit 3D\n\n 40 43 0 0 0 0 0 0 0 0999 V2000\n 5.2950 -3.4530 22.5110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0920 -4.9580 22.5680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8000 -5.6100 21.3920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6490 -5.4800 23.8250 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0840 -5.7830 23.9240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8520 -4.5300 23.8980 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2020 -4.1980 22.5090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6810 -2.7520 22.4370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9220 -2.2860 22.9330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9600 -0.9460 22.6800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0560 -0.0630 23.0310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7920 1.2060 23.5330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8420 2.0530 23.8700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1570 1.6310 23.7040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4220 0.3610 23.2020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3710 -0.4860 22.8640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6240 -1.7000 22.3840 F 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8000 -0.6010 22.0420 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4040 0.9590 21.5240 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8020 1.6870 22.6110 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5980 1.6400 21.0940 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2810 0.8620 20.1990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0280 1.4550 20.3120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1310 1.3780 19.2520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5120 0.7040 18.0960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7250 0.1390 18.0050 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6040 0.2030 19.0170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9990 -1.6970 21.8860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8300 -5.6840 24.9040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6580 -5.4360 24.8240 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4050 -6.2230 26.2040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2180 -5.1090 26.8500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7770 -5.5150 28.2060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7640 -6.1810 29.0420 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8330 -6.0080 30.4280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7010 -5.3310 30.9060 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8080 -6.6770 31.3290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5790 -7.1350 32.8660 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6820 -7.0150 28.4940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2310 -6.5350 27.1220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 1 0\n 4 5 1 0\n 4 29 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 28 2 0\n 9 10 2 0\n 10 11 1 0\n 10 18 1 0\n 11 12 2 0\n 11 16 1 0\n 12 13 1 0\n 13 14 2 0\n 14 15 1 0\n 15 16 2 0\n 16 17 1 0\n 18 19 1 0\n 18 28 1 0\n 19 20 2 0\n 19 21 2 0\n 19 22 1 0\n 22 23 2 0\n 22 27 1 0\n 23 24 1 0\n 24 25 2 0\n 25 26 1 0\n 26 27 2 0\n 29 30 2 0\n 29 31 1 0\n 31 32 1 0\n 31 40 1 0\n 32 33 1 0\n 33 34 1 0\n 34 35 1 0\n 34 39 1 0\n 35 36 2 0\n 35 37 1 0\n 37 38 1 0\n 39 40 1 0\nM END\n","name":"MAK-UNK-8fdbca50-16","smiles":"CC(C)N(CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)C(=O)C1CCN(C(=O)CCl)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4005,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26098]},{"id":83,"sdf_info":"MAK-UNK-702fb7d3-11\n RDKit 3D\n\n 43 48 0 0 1 0 0 0 0 0999 V2000\n 5.7560 -7.7240 28.9330 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7160 -6.5450 28.7120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5770 -5.5910 29.5240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3930 -5.9550 31.2570 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8780 -6.0490 27.7070 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0200 -6.9160 26.8850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1810 -6.4020 25.4600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5720 -7.1710 24.4760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6480 -6.8090 23.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3440 -5.6600 22.7800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9560 -4.8750 23.7500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6710 -3.6680 23.3080 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0380 -4.0280 22.9060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8500 -2.7580 22.6720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2200 -2.6020 22.9920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5580 -1.3310 22.6340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8740 -0.7420 22.7950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9950 -1.4020 22.3040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2570 -0.8380 22.4580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3970 0.3870 23.1040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2760 1.0470 23.5940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0140 0.4820 23.4410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9410 1.1140 23.9100 F 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4500 -0.7300 22.1020 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3930 0.8540 21.5130 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9320 1.7360 22.5530 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7090 1.2570 21.0900 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3000 0.9300 20.1610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0690 1.5600 20.3050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1960 1.6210 19.2230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5800 1.0460 18.0150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7720 0.4430 17.8960 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6270 0.3750 18.9280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3890 -1.5900 22.1190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8670 -5.2500 25.0870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5400 -4.3620 26.1250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0280 -4.6340 26.2800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7490 -3.9770 27.2710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1100 -4.2280 27.4080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7400 -5.1320 26.5590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0100 -5.7830 25.5730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6480 -5.5400 25.4250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7620 -4.6120 27.4040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 43 1 0\n 6 7 1 0\n 7 8 1 0\n 7 35 2 0\n 8 9 2 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 11 35 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 14 34 2 0\n 15 16 2 0\n 16 17 1 0\n 16 24 1 0\n 17 18 2 0\n 17 22 1 0\n 18 19 1 0\n 19 20 2 0\n 20 21 1 0\n 21 22 2 0\n 22 23 1 0\n 24 25 1 0\n 24 34 1 0\n 25 26 2 0\n 25 27 2 0\n 25 28 1 0\n 28 29 2 0\n 28 33 1 0\n 29 30 1 0\n 30 31 2 0\n 31 32 1 0\n 32 33 2 0\n 35 36 1 0\n 36 37 1 0\n 36 43 1 0\n 37 38 2 0\n 37 42 1 0\n 38 39 1 0\n 39 40 2 0\n 40 41 1 0\n 41 42 2 0\nM CHG 1 12 1\nM END\n","name":"MAK-UNK-702fb7d3-11","smiles":"O=C(CCl)N1Cc2cccc([NH2+]Cc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)c2C(c2ccccc2)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4006,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26103]},{"id":84,"sdf_info":"NIY-UNK-62612a68-6\n RDKit 3D\n\n 32 35 0 0 0 0 0 0 0 0999 V2000\n 2.7800 -8.8650 24.7930 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4080 -7.8440 24.2840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3220 -7.8750 23.2210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3830 -9.3800 23.3760 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9750 -6.6230 24.6700 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5310 -5.3580 24.0590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5270 -4.2220 24.2190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8490 -4.1580 25.7010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9020 -2.9030 26.2860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1640 -2.8230 27.6500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3760 -3.9740 28.4020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3350 -5.2260 27.8000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5810 -6.4490 28.6700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2590 -6.3810 29.3450 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4440 -7.4590 30.2810 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4550 -5.1220 30.0170 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3390 -6.5230 28.1320 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7580 -5.3860 27.4310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6120 -5.3360 26.3710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8440 -4.0270 25.8770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7540 -3.7180 24.7090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9820 -3.7760 23.4560 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1250 -2.5890 23.3150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3500 -2.6400 22.0090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5040 -3.9010 21.9500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7900 -3.9600 20.7200 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4290 -5.1000 22.0880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2030 -5.0220 23.3940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1960 -3.0160 26.5170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2960 -3.7790 27.7460 S 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0740 -5.3190 26.4350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0210 -6.6500 25.7020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 32 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 31 2 0\n 9 10 2 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 12 31 1 0\n 13 14 1 0\n 14 15 2 0\n 14 16 2 0\n 14 17 1 0\n 17 18 1 0\n 18 19 2 0\n 18 30 1 0\n 19 20 1 0\n 20 21 1 0\n 20 29 2 0\n 21 22 1 0\n 22 23 1 0\n 22 28 1 0\n 23 24 1 0\n 24 25 1 0\n 25 26 1 0\n 25 27 1 0\n 27 28 1 0\n 29 30 1 0\n 31 32 1 0\nM END\n","name":"NIY-UNK-62612a68-6","smiles":"O=C(CCl)N1CCc2cccc(CS(=O)(=O)Nc3cc(CN4CCC(O)CC4)cs3)c2C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4007,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26097,26098,26103,26117,26124,26167]},{"id":85,"sdf_info":"MAK-UNK-176ca439-1\n RDKit 3D\n\n 25 25 0 0 0 0 0 0 0 0999 V2000\n 2.7930 2.2880 19.7460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2410 1.8500 19.6010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9830 1.9090 20.5430 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7000 1.3890 18.3960 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1010 0.9660 18.2550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2080 -0.5270 18.5210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5190 -0.8590 19.8340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2270 -2.0290 20.4970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6700 -3.0870 20.6010 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5020 -1.8760 20.9750 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1870 -3.0080 21.6160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3100 -2.4860 22.4980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2850 -2.6850 23.6810 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3510 -1.7900 21.9420 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4370 -1.2860 22.7950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2580 0.1560 23.0140 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2980 0.5790 23.9670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2450 2.0740 24.2390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0990 2.8450 22.9940 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6910 4.1110 22.9200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3010 4.5440 23.8580 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5620 4.9360 21.6500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7290 6.2800 21.6950 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3670 2.3320 21.8250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4720 0.8180 21.7160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 2 0\n 8 10 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 2 0\n 12 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 25 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 19 24 1 0\n 20 21 2 0\n 20 22 1 0\n 22 23 1 0\n 24 25 1 0\nM CHG 1 16 1\nM END\n","name":"MAK-UNK-176ca439-1","smiles":"CC(=O)NCCCC(=O)NCC(=O)NC[NH+]1CCN(C(=O)CCl)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3958,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26119]},{"id":86,"sdf_info":"NIM-UNI-ed9fc491-4\n RDKit 3D\n\n 34 36 0 0 1 0 0 0 0 0999 V2000\n 6.0780 -6.2050 21.2980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3860 -4.7310 21.0870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8640 -4.1320 20.1870 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2570 -4.0860 21.9240 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5540 -2.6610 21.7200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2570 -1.8690 21.7110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2150 -0.9790 20.4800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8420 -1.5220 19.2550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8020 -0.7100 18.1260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1350 0.6360 18.2370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0980 1.4270 17.1430 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5090 1.1840 19.4600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5470 0.3680 20.5850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4440 -2.1620 22.8470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3120 -1.0460 23.2660 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3970 -2.9870 23.3840 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2580 -2.5050 24.4730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3920 -1.9960 25.6150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4100 -3.0260 25.9820 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1690 -4.2050 26.4290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2530 -5.3310 26.8840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1780 -4.8340 27.7560 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7010 -5.6710 28.7710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1680 -6.7670 28.9140 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5910 -5.1920 29.6920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7910 -5.9340 31.2980 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5960 -3.4900 27.6110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6200 -2.4860 27.1010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1380 -1.3760 23.9620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2720 -0.2130 24.7130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0780 0.8180 24.2410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7430 0.6810 23.0270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6020 -0.4860 22.2860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7990 -1.5230 22.7470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 5 14 1 0\n 6 7 1 0\n 7 8 2 0\n 7 13 1 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 10 12 1 0\n 12 13 2 0\n 14 15 2 0\n 14 16 1 0\n 16 17 1 0\n 17 18 1 0\n 17 29 1 0\n 18 19 1 0\n 19 20 1 0\n 19 28 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 22 27 1 0\n 23 24 2 0\n 23 25 1 0\n 25 26 1 0\n 27 28 1 0\n 29 30 2 0\n 29 34 1 0\n 30 31 1 0\n 31 32 2 0\n 32 33 1 0\n 33 34 2 0\nM CHG 1 19 1\nM END\n","name":"NIM-UNI-ed9fc491-4","smiles":"CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C[NH+]1CCN(C(=O)CCl)CC1)c1ccccc1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4008,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26130,26140]},{"id":87,"sdf_info":"MAK-UNK-e4a48a85-7\n RDKit 3D\n\n 30 32 0 0 0 0 0 0 0 0999 V2000\n 9.8010 1.8710 21.3030 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0900 2.1730 22.2220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6700 2.9010 23.4240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4000 3.3210 23.0970 S 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4770 2.2690 24.1020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3230 0.8210 23.6640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2050 0.2900 22.7290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0560 -1.0350 22.3340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0420 -1.8280 22.8600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1700 -1.2770 23.7940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0560 -2.1280 24.3810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5310 -3.0300 23.3460 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6050 -3.9590 24.0150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9560 -4.9200 23.0300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4790 -4.2210 21.8270 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3340 -4.7050 21.1830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9210 -4.1560 20.2000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6140 -5.9270 21.7300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4590 -5.4220 22.9870 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1500 -3.0290 21.2840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7930 -2.1950 22.3830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3020 0.0460 24.2030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6110 1.8270 22.1850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2060 1.5540 20.7960 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7420 1.5740 20.6590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3210 1.3240 19.2200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8720 -0.0150 18.7520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5010 -0.2450 17.4000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3860 0.0140 18.8850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7780 0.2820 20.3290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 23 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 2 0\n 6 22 1 0\n 7 8 1 0\n 8 9 2 0\n 9 10 1 0\n 10 11 1 0\n 10 22 2 0\n 11 12 1 0\n 12 13 1 0\n 12 21 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 15 20 1 0\n 16 17 2 0\n 16 18 1 0\n 18 19 1 0\n 20 21 1 0\n 23 24 1 0\n 24 25 1 0\n 24 30 1 0\n 25 26 1 0\n 26 27 1 0\n 27 28 1 0\n 27 29 1 0\n 29 30 1 0\nM CHG 2 12 1 24 1\nM END\n","name":"MAK-UNK-e4a48a85-7","smiles":"O=C(CSCc1cccc(C[NH+]2CCN(C(=O)CCl)CC2)c1)C[NH+]1CCC(O)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4009,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26103,26119]},{"id":88,"sdf_info":"MAK-UNK-e4a48a85-19\n RDKit 3D\n\n 35 38 0 0 1 0 0 0 0 0999 V2000\n 13.4510 3.8660 23.2000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1160 3.9870 23.9160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5810 5.2560 24.1140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3600 5.3900 24.7660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7770 6.7770 24.9810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4570 6.8590 24.3380 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9310 8.2080 24.6060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5790 8.4310 23.9460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5730 7.9550 22.5540 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7790 8.6310 21.6210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1240 9.5760 21.9630 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7460 8.1680 20.1730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3560 8.9080 19.3450 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3770 6.8060 22.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6730 6.6860 22.8920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6650 4.2750 25.2240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2100 3.0110 25.0200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4300 2.8640 24.3690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0130 1.4790 24.1530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4790 1.3050 22.8250 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2880 -0.0270 22.3880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5820 -0.7320 22.0280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2880 -1.9370 21.3370 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5580 -0.7410 23.5090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5690 -1.6400 23.0290 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6470 -0.9360 22.2100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6660 -1.8820 21.6510 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4170 -1.1950 21.2900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4140 -2.1630 20.6830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1260 -3.2850 21.6690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2040 -4.2060 21.1000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4360 -3.9850 21.9980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4240 -2.9910 22.5860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9540 0.4030 24.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7030 0.0560 25.6460 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 18 1 0\n 3 4 1 0\n 4 5 1 0\n 4 16 2 0\n 5 6 1 0\n 6 7 1 0\n 6 15 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 9 14 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 14 15 1 0\n 16 17 1 0\n 17 18 2 0\n 18 19 1 0\n 19 20 1 0\n 19 34 1 0\n 20 21 1 0\n 21 22 1 0\n 21 24 1 0\n 22 23 1 0\n 24 25 1 0\n 24 34 1 0\n 25 26 1 0\n 26 27 1 0\n 27 28 1 0\n 27 33 1 0\n 28 29 1 0\n 29 30 1 0\n 30 31 1 0\n 30 32 1 0\n 32 33 1 0\n 34 35 1 0\nM CHG 2 6 1 27 1\nM END\n","name":"MAK-UNK-e4a48a85-19","smiles":"Cc1cc(C[NH+]2CCN(C(=O)CCl)CC2)ccc1C1OC(CO)C(OC[NH+]2CCC(O)CC2)C1O","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4010,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26103,26119]},{"id":89,"sdf_info":"DAV-CRI-25b90884-1\n RDKit 3D\n\n 27 28 0 0 1 0 0 0 0 0999 V2000\n 7.2070 -5.6380 21.0970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4010 -4.3840 21.3930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2020 -4.4280 21.3930 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0430 -3.2040 21.6590 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2630 -1.9910 21.9440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9150 -1.2260 23.0850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4060 -1.0940 22.8190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1390 -0.8930 24.1350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1780 -2.1630 24.8740 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7590 -2.2100 26.1780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3610 -1.2140 26.7160 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7990 -3.5240 26.9420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6980 -4.7330 25.9950 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5580 -0.4240 23.8580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0820 0.6570 24.5580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3830 1.0720 24.2920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1580 0.4200 23.3390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6150 -0.6590 22.6490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6000 -1.4990 21.4270 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3170 -1.0900 22.9000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2200 -1.1130 20.7050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9410 -1.6870 19.4690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9000 -0.8870 18.3320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1380 0.4800 18.4460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0990 1.2600 17.3450 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4170 1.0580 19.6800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4560 0.2540 20.8130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 5 21 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 14 1 0\n 9 10 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 14 15 2 0\n 14 20 1 0\n 15 16 1 0\n 16 17 2 0\n 17 18 1 0\n 18 19 1 0\n 18 20 2 0\n 21 22 2 0\n 21 27 1 0\n 22 23 1 0\n 23 24 2 0\n 24 25 1 0\n 24 26 1 0\n 26 27 2 0\nM END\n","name":"DAV-CRI-25b90884-1","smiles":"CC(=O)NC(CCC(NC(=O)CCl)c1cccc(Cl)c1)c1ccc(O)cc1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4011,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26140,26170]},{"id":90,"sdf_info":"NIM-UNI-363644a0-2\n RDKit 3D\n\n 43 47 0 0 1 0 0 0 0 0999 V2000\n 9.0920 3.6980 25.8940 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0570 4.2530 24.7030 S 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9160 5.2850 25.2230 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2470 4.7930 23.6410 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0270 2.9480 24.0860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3690 3.1370 23.7750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1030 2.0620 23.2840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5060 0.8170 23.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2730 -0.2330 22.6100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6980 -1.4860 22.4230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3560 -1.6900 22.7300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5880 -0.6400 23.2230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1280 -0.9260 23.5380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0000 -2.2860 24.0780 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2230 -2.1980 25.5300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1340 -3.5590 26.2040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9890 -4.3410 25.7090 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3610 -5.2250 26.5950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4270 -5.8820 26.2260 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8610 -5.3510 28.0250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5410 -5.9340 29.0670 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4950 -4.2270 24.3260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0330 -4.6220 24.1890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0540 -3.9150 24.8800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7600 -4.2500 24.7700 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3670 -5.2720 23.9970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2950 -6.0200 23.2800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6410 -5.6850 23.3820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6550 -6.5020 22.5990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8370 -5.8950 21.2170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2110 -4.4800 21.3500 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4620 -3.5130 20.7330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5000 -3.8210 20.0850 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8110 -2.1940 20.8560 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0070 -1.1560 20.1950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1660 0.1680 20.9250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3350 1.2430 20.2430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7650 1.3930 18.7920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6050 0.0690 18.0620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4360 -1.0050 18.7440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6350 -2.7880 23.8520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1640 0.6150 23.4120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4420 1.7000 23.9030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 2 0\n 2 5 1 0\n 5 6 2 0\n 5 43 1 0\n 6 7 1 0\n 7 8 2 0\n 8 9 1 0\n 8 42 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 12 42 1 0\n 13 14 1 0\n 14 15 1 0\n 14 41 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 17 22 1 0\n 18 19 2 0\n 18 20 1 0\n 20 21 1 0\n 22 23 1 0\n 22 41 1 0\n 23 24 2 0\n 23 28 1 0\n 24 25 1 0\n 25 26 2 0\n 26 27 1 0\n 27 28 2 0\n 28 29 1 0\n 29 30 1 0\n 30 31 1 0\n 31 32 1 0\n 32 33 2 0\n 32 34 1 0\n 34 35 1 0\n 35 36 1 0\n 35 40 1 0\n 36 37 1 0\n 37 38 1 0\n 38 39 1 0\n 39 40 1 0\n 42 43 2 0\nM CHG 1 14 1\nM END\n","name":"NIM-UNI-363644a0-2","smiles":"NS(=O)(=O)c1ccc2cccc(C[NH+]3CCN(C(=O)CCl)C(c4cnccc4CCNC(=O)NC4CCCCC4)C3)c2c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4012,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26109,26110,26130,26139]},{"id":91,"sdf_info":"MAK-UNK-176ca439-2\n RDKit 3D\n\n 29 30 0 0 1 0 0 0 0 0999 V2000\n 7.8970 2.8610 25.4120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3500 2.7680 25.2100 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8860 3.0080 23.9730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1700 3.2940 23.0540 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3890 2.9120 23.7640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7740 3.7180 22.5970 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1690 5.0630 23.0390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9570 5.7860 23.6040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8720 5.7720 22.6140 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6790 6.3860 22.8950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5570 6.3720 21.8700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5220 6.9350 23.9500 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7750 1.4600 23.5280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9780 1.1660 22.8950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3240 -0.1650 22.6820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4850 -1.1950 23.0940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2860 -0.8780 23.7240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3560 -1.9900 24.1810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6900 -2.5840 23.0130 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6940 -3.5390 23.5240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9010 -4.1890 22.4000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4570 -3.1960 21.4090 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2400 -3.4070 20.7520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5840 -4.3810 21.0010 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7480 -2.4040 19.7210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8130 -0.7640 20.4120 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2360 -1.9880 21.0930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0120 -1.4870 22.3020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9220 0.4460 23.9470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 5 13 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 10 12 2 0\n 13 14 2 0\n 13 29 1 0\n 14 15 1 0\n 15 16 2 0\n 16 17 1 0\n 17 18 1 0\n 17 29 2 0\n 18 19 1 0\n 19 20 1 0\n 19 28 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 22 27 1 0\n 23 24 2 0\n 23 25 1 0\n 25 26 1 0\n 27 28 1 0\nM CHG 2 6 1 19 1\nM END\n","name":"MAK-UNK-176ca439-2","smiles":"CNC(=O)C([NH2+]CCNC(C)=O)c1cccc(C[NH+]2CCN(C(=O)CCl)CC2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4013,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26119]},{"id":92,"sdf_info":"JUA-UNI-bc099708-2\n RDKit 3D\n\n 28 30 0 0 0 0 0 0 0 0999 V2000\n 5.8810 -5.9330 21.3940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7390 -4.9960 21.6670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6470 -3.6520 20.9620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7960 -3.4640 20.1380 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5370 -2.6560 21.2680 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4480 -1.3570 20.5860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4830 -0.4070 21.1690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6250 -0.9260 21.7700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5760 -0.0620 22.3030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3710 1.3120 22.2270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3600 2.2170 22.7800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2170 1.7980 23.5080 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3150 3.5510 22.4720 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3170 4.4690 23.0320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6400 5.4290 23.9980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2910 5.7730 25.1790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6830 6.6530 26.0680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3990 7.0260 27.3570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4310 7.1690 25.7510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7740 6.8320 24.5720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5480 7.1440 23.9370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4860 8.0800 24.4910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4650 6.4780 22.7500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3100 6.5470 21.7620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6040 5.7480 22.6050 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3900 5.9600 23.7030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2290 1.8310 21.6270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2780 0.9670 21.0950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 28 1 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 10 27 1 0\n 11 12 2 0\n 11 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 2 0\n 15 26 1 0\n 16 17 1 0\n 17 18 1 0\n 17 19 2 0\n 19 20 1 0\n 20 21 1 0\n 20 26 2 0\n 21 22 1 0\n 21 23 2 0\n 23 24 1 0\n 23 25 1 0\n 25 26 1 0\n 27 28 2 0\nM END\n","name":"JUA-UNI-bc099708-2","smiles":"C=CC(=O)NCc1ccc(C(=O)NCc2cc(C)cc3c(C)c(C)[nH]c23)cc1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4014,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26170]},{"id":99,"sdf_info":"TAM-UNI-d1c3dd9f-1\n RDKit 3D\n\n 29 31 0 0 0 0 0 0 0 0999 V2000\n 14.5250 -0.1200 23.3310 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5030 0.3670 23.1960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1400 1.0160 23.0170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7680 2.0690 23.8460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5220 2.6650 23.6840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6560 2.2080 22.6960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3020 2.8820 22.5460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3950 4.2760 23.0050 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5360 5.2200 22.5070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7080 4.9100 21.6950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6250 6.5470 22.9440 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6940 7.5470 22.3970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3620 8.6070 23.4360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5310 9.0700 24.0990 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1290 8.0240 24.8540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6300 6.9030 23.9560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0360 1.1540 21.8700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1130 0.6320 20.7820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2380 -0.4080 21.3400 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3180 -0.8140 20.2650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3790 -1.9220 20.7190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1030 -2.9770 21.4470 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6500 -4.2970 21.3570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6840 -4.5560 20.6940 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3810 -5.4040 22.0990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1960 -6.5140 22.8270 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2950 -2.7040 22.2640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1010 -1.5470 21.6920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2810 0.5520 22.0260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 2 0\n 3 29 1 0\n 4 5 1 0\n 5 6 2 0\n 6 7 1 0\n 6 17 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 2 0\n 9 11 1 0\n 11 12 1 0\n 11 16 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 17 18 1 0\n 17 29 2 0\n 18 19 1 0\n 19 20 1 0\n 19 28 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 22 27 1 0\n 23 24 2 0\n 23 25 1 0\n 25 26 1 0\n 27 28 1 0\nM END\n","name":"TAM-UNI-d1c3dd9f-1","smiles":"N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3933,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26119,26170,26173,26174]},{"id":100,"sdf_info":"DAR-DIA-caba39e3-5\n RDKit 3D\n\n 30 33 0 0 1 0 0 0 0 0999 V2000\n 5.0720 -4.1930 22.9770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0970 -4.6580 21.9550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8390 -4.6130 20.7840 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3140 -5.1300 22.3710 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6290 -5.1860 23.8060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8360 -4.3070 24.0940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5910 -2.9130 23.5420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3720 -2.3140 23.4050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5740 -1.0750 22.8730 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9150 -0.8900 22.6730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5860 0.2090 22.1470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8270 1.4500 21.7040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1860 2.0670 22.9400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4550 3.2530 22.4760 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9000 4.5750 22.5940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9540 4.8090 23.1170 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0470 5.7150 22.0600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6010 7.2520 22.7670 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1870 2.8580 21.8570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4970 1.8160 20.7920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4970 1.5160 19.8660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7190 0.5440 18.8960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9300 -0.1380 18.8280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9290 0.1670 19.7450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7130 1.1390 20.7180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9710 0.1870 22.0190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6780 -0.9410 22.4200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4500 -0.9580 22.2460 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9720 -2.0230 22.9430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5840 -2.0180 23.0800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 30 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 10 30 2 0\n 11 12 1 0\n 11 26 2 0\n 12 13 1 0\n 12 25 1 0\n 13 14 1 0\n 14 15 1 0\n 14 19 1 0\n 15 16 2 0\n 15 17 1 0\n 17 18 1 0\n 19 20 1 0\n 20 21 2 0\n 20 25 1 0\n 21 22 1 0\n 22 23 2 0\n 23 24 1 0\n 24 25 2 0\n 26 27 1 0\n 27 28 1 0\n 27 29 2 0\n 29 30 1 0\nM END\n","name":"DAR-DIA-caba39e3-5","smiles":"CC(=O)NCCc1c[nH]c2c(C3CN(C(=O)CCl)Cc4ccccc43)cc(Cl)cc12","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4019,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26097,26098,26135,26159,26174]},{"id":101,"sdf_info":"BEN-VAN-77cef4f8-12\n RDKit 3D\n\n 30 32 0 0 1 0 0 0 0 0999 V2000\n 4.6020 -6.1340 26.7670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7400 -6.0640 25.4760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0890 -4.7390 24.8190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2400 -3.7570 25.4920 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2340 -4.6630 23.4280 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0470 -5.8810 22.6250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9460 -5.8590 21.3980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8880 -4.6020 20.7360 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4290 -3.5830 21.5660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5120 -2.2620 20.8180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8010 -2.1310 19.6290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8520 -0.9380 18.9160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6170 0.1180 19.4030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6690 1.2610 18.7250 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3280 -0.0120 20.5920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0560 1.0060 21.0450 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2760 -1.2060 21.3030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0600 -1.3280 22.6000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4750 -1.7920 22.2950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1520 -2.2320 23.5830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2350 -0.6860 21.6950 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5390 0.4480 22.4570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1390 1.5280 21.8160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4480 2.6630 22.5580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1560 2.7080 23.9180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4980 3.9540 24.7210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7540 4.8880 25.3230 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5560 1.5960 24.4990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2650 0.5090 23.7690 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5710 -3.3740 22.8050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 5 30 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 9 30 1 0\n 10 11 2 0\n 10 17 1 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 13 15 1 0\n 15 16 1 0\n 15 17 2 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 19 21 1 0\n 21 22 1 0\n 22 23 2 0\n 22 29 1 0\n 23 24 1 0\n 24 25 2 0\n 25 26 1 0\n 25 28 1 0\n 26 27 3 0\n 28 29 2 0\nM END\n","name":"BEN-VAN-77cef4f8-12","smiles":"C=CC(=O)N1CCOC(c2ccc(F)c(F)c2CC(C)Nc2ccc(C#N)cn2)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4020,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26128,26180]},{"id":93,"sdf_info":"SEL-UNI-49ab05bd-6\n RDKit 3D\n\n 37 40 0 0 1 0 0 0 0 0999 V2000\n 12.4380 4.0320 22.5950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1170 2.8860 22.6250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7060 1.4230 22.6630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4390 0.5150 23.3240 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0620 -0.7720 23.3450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9480 -1.1540 22.7040 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1810 -0.2780 22.0320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5530 1.0430 21.9980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6390 1.7390 21.2610 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7290 0.8910 20.8480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5230 1.2470 19.9940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3660 0.2580 18.8480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1790 0.7200 18.0130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8780 0.7340 18.8050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0440 1.3650 20.1250 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9630 2.0700 20.6660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0670 2.5970 21.7380 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6570 2.1670 19.8940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5200 3.2110 20.7800 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2970 1.2870 20.8950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0340 -0.3570 21.3020 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2550 -1.5780 21.0490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2820 -1.8050 22.1940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4440 -0.9830 22.4420 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3710 -3.0740 23.0260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6470 -3.0500 23.8520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4440 -3.8600 25.1220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5490 -4.2400 25.8760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3680 -4.9810 27.0390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0810 -5.3320 27.4340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9010 -6.0520 28.5620 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9720 -4.9550 26.6840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1590 -4.2140 25.5220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3850 -4.2440 22.1360 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3860 -4.4150 21.2140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4010 -5.6250 20.2940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5000 -3.6100 21.1340 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 2 0\n 3 8 1 0\n 4 5 1 0\n 5 6 2 0\n 6 7 1 0\n 7 8 2 0\n 7 21 1 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 10 21 1 0\n 11 12 1 0\n 11 20 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 15 20 1 0\n 16 17 2 0\n 16 18 1 0\n 18 19 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 2 0\n 23 25 1 0\n 25 26 1 0\n 25 34 1 0\n 26 27 1 0\n 27 28 2 0\n 27 33 1 0\n 28 29 1 0\n 29 30 2 0\n 30 31 1 0\n 30 32 1 0\n 32 33 2 0\n 34 35 1 0\n 35 36 1 0\n 35 37 2 0\nM END\n","name":"SEL-UNI-49ab05bd-6","smiles":"C#Cc1ncnc2c1nc(C1CCCN(C(=O)CCl)C1)n2CC(=O)C(Cc1ccc(O)cc1)NC(C)=O","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4015,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26125]},{"id":94,"sdf_info":"STU-CHA-bc0a9883-1\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n 12.7970 5.2550 21.2380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5050 6.0690 22.3080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2000 6.9960 21.9960 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3500 5.7440 23.6300 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4980 4.6090 24.0130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1170 3.3170 23.5050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2160 2.1470 23.8650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1370 2.2060 24.6970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5940 0.9560 24.7620 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3280 0.1140 23.9750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1450 -1.2460 23.7400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0070 -2.0170 24.3890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4650 -2.9890 23.4280 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5220 -3.8450 24.1680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8550 -4.8700 23.2630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3900 -4.2590 22.0080 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2350 -4.7720 21.4040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8310 -4.2940 20.3800 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4940 -5.9320 22.0460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2880 -5.3040 23.1950 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0820 -3.1260 21.3720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7410 -2.2200 22.4020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0180 -1.9230 22.8960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0680 -1.2420 22.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8910 -1.9130 21.4890 F 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2160 0.1190 22.5490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3560 0.8230 23.3900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 27 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 10 27 2 0\n 11 12 1 0\n 11 23 2 0\n 12 13 1 0\n 13 14 1 0\n 13 22 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 21 1 0\n 17 18 2 0\n 17 19 1 0\n 19 20 1 0\n 21 22 1 0\n 23 24 1 0\n 24 25 1 0\n 24 26 2 0\n 26 27 1 0\nM CHG 1 13 1\nM END\n","name":"STU-CHA-bc0a9883-1","smiles":"CC(=O)NCCc1c[nH]c2c(C[NH+]3CCN(C(=O)CCl)CC3)cc(F)cc12","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3966,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26119]},{"id":95,"sdf_info":"JOO-PER-d7ab4f65-1\n RDKit 3D\n\n 27 29 0 0 1 0 0 0 0 0999 V2000\n 13.1140 6.0770 21.9960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9000 5.1680 22.9260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.8610 5.5900 23.5070 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5110 3.8660 23.1020 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3330 3.3490 22.3900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1960 3.1390 23.3770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6210 2.1300 24.4320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4050 1.8460 25.2940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1090 0.6200 25.1890 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9600 -0.0840 24.3200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9720 -1.4220 23.9450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9350 -2.3760 24.5160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4110 -3.2310 23.4410 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4890 -4.1930 24.0670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8420 -5.1090 23.0400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3610 -4.3560 21.8710 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2170 -4.8130 21.2060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8010 -4.2200 20.2500 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5000 -6.0610 21.6970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3060 -5.6100 22.9380 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0290 -3.1380 21.3830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6700 -2.3550 22.5190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9180 -1.8900 23.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8570 -1.0020 22.5240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7660 -1.4350 21.6560 F 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8600 0.3340 22.9060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9060 0.7780 23.8150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 7 27 1 0\n 8 9 2 0\n 9 10 1 0\n 10 11 2 0\n 10 27 1 0\n 11 12 1 0\n 11 23 1 0\n 12 13 1 0\n 13 14 1 0\n 13 22 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 21 1 0\n 17 18 2 0\n 17 19 1 0\n 19 20 1 0\n 21 22 1 0\n 23 24 2 0\n 24 25 1 0\n 24 26 1 0\n 26 27 2 0\nM CHG 1 13 1\nM END\n","name":"JOO-PER-d7ab4f65-1","smiles":"CC(=O)NCCC1C=Nc2c(C[NH+]3CCN(C(=O)CCl)CC3)cc(F)cc21","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4016,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26135]},{"id":96,"sdf_info":"DAV-CRI-25b90884-2\n RDKit 3D\n\n 27 28 0 0 1 0 0 0 0 0999 V2000\n 6.9920 -5.7670 20.8320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3370 -4.4550 21.2320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1490 -4.4020 21.3940 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1030 -3.3320 21.4060 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4690 -2.0630 21.7930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3030 -1.3890 22.8700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4600 -1.8810 23.2000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2930 -1.2060 24.2780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5610 -2.1640 25.3610 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5220 -2.8100 25.9770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3930 -2.5940 25.6320 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7990 -3.8000 27.0960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9490 -5.0330 26.5270 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6090 -0.7360 23.6810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4140 -1.6300 22.9820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6150 -1.1820 22.4420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0150 0.1420 22.5930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1960 1.0200 23.2960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7010 2.7150 23.4940 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9910 0.5920 23.8440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3780 -1.1520 20.5790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8970 -1.6610 19.3770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8110 -0.8310 18.2640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2070 0.4990 18.3680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1250 1.3080 17.2910 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6880 1.0120 19.5680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7720 0.1780 20.6780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 5 21 1 0\n 6 7 2 0\n 7 8 1 0\n 8 9 1 0\n 8 14 1 0\n 9 10 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 14 15 2 0\n 14 20 1 0\n 15 16 1 0\n 16 17 2 0\n 17 18 1 0\n 18 19 1 0\n 18 20 2 0\n 21 22 2 0\n 21 27 1 0\n 22 23 1 0\n 23 24 2 0\n 24 25 1 0\n 24 26 1 0\n 26 27 2 0\nM END\n","name":"DAV-CRI-25b90884-2","smiles":"CC(=O)NC(/C=C/C(NC(=O)CCl)c1cccc(Cl)c1)c1ccc(O)cc1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4017,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26140,26170]},{"id":97,"sdf_info":"MAK-UNK-176ca439-5\n RDKit 3D\n\n 34 37 0 0 0 0 0 0 0 0999 V2000\n 10.4070 4.4880 24.9410 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2400 4.5890 23.7570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0610 5.3850 23.2210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3040 4.5590 22.2690 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9600 3.2770 22.8990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9110 2.1880 21.8380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9530 1.3810 21.4950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4950 0.5530 20.5140 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1890 0.8250 20.2370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3220 0.2410 19.3180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0130 0.6920 19.2020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5790 1.7360 20.0140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3240 2.1680 19.8930 F 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4700 2.2970 20.9260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7840 1.8510 21.0540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1120 3.9860 22.8890 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2510 3.2160 23.4070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8670 1.7490 23.5090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3960 0.8390 22.5990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0490 -0.5050 22.6880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1770 -0.9220 23.6880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7950 -2.3900 23.7910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3720 -2.5500 23.4580 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2350 -2.2860 22.0160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8020 -2.4680 21.5390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2100 -3.7060 22.0710 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2730 -4.3880 21.2870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9700 -3.9610 20.2070 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6390 -5.6690 21.8030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9080 -6.7490 22.4290 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5730 -4.2570 23.3870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0200 -3.9510 23.7450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6470 -0.0130 24.5970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9930 1.3310 24.5070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 16 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 2 0\n 6 15 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 9 15 2 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 12 14 2 0\n 14 15 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 2 0\n 18 34 1 0\n 19 20 1 0\n 20 21 2 0\n 21 22 1 0\n 21 33 1 0\n 22 23 1 0\n 23 24 1 0\n 23 32 1 0\n 24 25 1 0\n 25 26 1 0\n 26 27 1 0\n 26 31 1 0\n 27 28 2 0\n 27 29 1 0\n 29 30 1 0\n 31 32 1 0\n 33 34 2 0\nM CHG 2 4 1 23 1\nM END\n","name":"MAK-UNK-176ca439-5","smiles":"O=C(C[NH2+]Cc1c[nH]c2ccc(F)cc12)NCc1ccc(C[NH+]2CCN(C(=O)CCl)CC2)cc1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3971,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26119]},{"id":98,"sdf_info":"MAK-UNK-af83ef51-30\n RDKit 3D\n\n 30 32 0 0 1 0 0 0 0 0999 V2000\n 12.8350 4.2220 22.8130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3770 2.7760 22.7240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3240 2.6570 21.7050 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4500 1.5640 21.7260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7270 0.5190 22.6030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8670 -0.5740 22.6360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7530 -0.6120 21.8050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8200 -1.8120 21.8500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9520 -2.5350 23.0700 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0690 -3.6480 23.1650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1820 -4.3140 24.4140 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6100 -3.2630 22.9820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2060 -2.4610 24.1480 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2030 -3.2010 24.9280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9900 -4.5220 24.3230 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2660 -5.5210 25.3690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0420 -6.9380 24.8640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7790 -7.0500 24.1160 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0700 -8.2550 24.1570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4930 -9.1790 24.7950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7630 -8.3940 23.3930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9990 -7.8610 21.7110 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2210 -5.9400 23.3280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5680 -4.5950 23.9510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4670 -2.5130 21.6640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7260 -3.4060 20.5880 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4060 -1.3170 21.5890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0940 -0.3010 22.5300 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5320 0.4650 20.9520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3700 1.5110 20.9320 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 2 0\n 4 30 1 0\n 5 6 1 0\n 6 7 2 0\n 7 8 1 0\n 7 29 1 0\n 8 9 1 0\n 8 27 1 0\n 9 10 1 0\n 10 11 1 0\n 10 12 1 0\n 12 13 1 0\n 12 25 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 15 24 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 18 23 1 0\n 19 20 2 0\n 19 21 1 0\n 21 22 1 0\n 23 24 1 0\n 25 26 1 0\n 25 27 1 0\n 27 28 1 0\n 29 30 2 0\nM END\n","name":"MAK-UNK-af83ef51-30","smiles":"CCNc1ccc(C2OC(O)C(NCN3CCN(C(=O)CCl)CC3)C(O)C2O)cn1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4018,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26090,26091,26093,26097,26098,26103,26119]},{"id":102,"sdf_info":"SAL-INS-1ea6d4ee-4\n RDKit 3D\n\n 29 31 0 0 1 0 0 0 0 0999 V2000\n 7.9290 -4.7480 27.9910 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8990 -4.9320 27.4030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8150 -5.7990 28.0230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3610 -6.3870 29.6110 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6970 -4.3490 26.1470 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4290 -4.5940 25.4400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6200 -4.6140 23.9310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4670 -3.5030 23.4640 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6130 -3.6570 21.7170 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9580 -4.0450 21.3800 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6920 -4.6580 21.2450 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2450 -2.1300 20.9680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8010 -2.1050 19.6500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5050 -0.8880 19.0440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6580 0.2900 19.7680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2820 1.8530 19.0020 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1020 0.2620 21.0860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4000 -0.9540 21.6940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8080 -3.6230 24.0600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7400 -2.5390 23.5440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0390 -2.5680 24.3330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9450 -1.4430 23.8610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7400 -1.6170 22.7330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5690 -0.5870 22.3000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6040 0.6170 22.9960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8090 0.7910 24.1250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9800 -0.2390 24.5570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2150 -0.0530 25.6540 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7680 -3.5160 25.5770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 29 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 19 1 0\n 9 10 2 0\n 9 11 2 0\n 9 12 1 0\n 12 13 2 0\n 12 18 1 0\n 13 14 1 0\n 14 15 2 0\n 15 16 1 0\n 15 17 1 0\n 17 18 2 0\n 19 20 1 0\n 19 29 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 2 0\n 22 27 1 0\n 23 24 1 0\n 24 25 2 0\n 25 26 1 0\n 26 27 2 0\n 27 28 1 0\nM END\n","name":"SAL-INS-1ea6d4ee-4","smiles":"O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)C(CCc2ccccc2O)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4021,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26128,26160,26166,26175]},{"id":103,"sdf_info":"MAK-UNK-e4a48a85-27\n RDKit 3D\n\n 28 30 0 0 0 0 0 0 0 0999 V2000\n 13.4310 -0.9570 22.7660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4110 0.1570 22.5950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2790 -0.0410 21.9400 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3520 0.9580 21.7810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0580 0.7060 21.0240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3440 -0.4240 21.6350 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0260 -0.5030 20.9850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2060 -1.6740 21.5060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0090 -2.9040 21.5830 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3750 -4.1310 21.3600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2010 -4.1630 21.1120 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1720 -5.4230 21.4320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4000 -6.5330 22.5900 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4520 -2.8920 21.8730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1230 -1.6370 21.3350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5740 2.2070 22.3020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5990 3.2970 22.1470 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2700 3.8510 23.4680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5550 5.1810 23.2950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8610 6.2460 24.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2000 7.4590 23.9690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2420 7.5990 22.9700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9460 6.5250 22.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0160 6.6710 21.1680 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6000 5.3080 22.2920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7850 2.4330 23.0070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0040 3.5390 23.4800 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6710 1.3920 23.1320 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 28 1 0\n 3 4 1 0\n 4 5 1 0\n 4 16 2 0\n 5 6 1 0\n 6 7 1 0\n 6 15 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 9 14 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 14 15 1 0\n 16 17 1 0\n 16 26 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 2 0\n 19 25 1 0\n 20 21 1 0\n 21 22 2 0\n 22 23 1 0\n 23 24 1 0\n 23 25 2 0\n 26 27 2 0\n 26 28 1 0\nM CHG 2 6 1 17 1\nM END\n","name":"MAK-UNK-e4a48a85-27","smiles":"Cc1nc(C[NH+]2CCN(C(=O)CCl)CC2)c([NH2+]Cc2cccc(O)c2)c(=O)[nH]1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4022,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26103,26119]},{"id":104,"sdf_info":"JAN-GHE-6413aaf8-8\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n 9.7550 9.7690 26.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4970 8.8320 26.2140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9440 7.4260 26.0550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8280 7.1750 26.4190 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7350 6.4220 25.4840 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0980 6.7670 25.0490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5180 5.9540 23.8330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1820 4.5290 23.9820 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5890 3.8590 22.7380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3460 2.3640 22.8650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3040 1.5800 23.4980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0900 0.2100 23.6170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9220 -0.3430 23.1020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9600 0.4390 22.4690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7080 0.2260 21.8490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0080 -1.1170 21.7090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5080 -0.8980 21.6050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8400 -2.1870 21.3750 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0460 -2.3600 20.2710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5010 -3.4120 20.0840 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8580 -1.2190 19.2850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1320 -0.0720 19.9690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2010 1.1660 19.0910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6000 2.3040 19.8020 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1500 2.0950 19.9240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1940 2.4150 21.1420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2230 1.4180 21.3940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1370 2.3810 21.7070 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1860 1.7920 22.3570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7230 4.3680 24.0990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1710 5.0720 25.3300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 5 31 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 30 1 0\n 9 10 1 0\n 10 11 2 0\n 10 29 1 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 14 15 1 0\n 14 29 2 0\n 15 16 1 0\n 15 27 2 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 2 0\n 19 21 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 1 0\n 24 25 1 0\n 24 26 1 0\n 27 28 1 0\n 28 29 1 0\n 30 31 1 0\nM CHG 2 8 1 24 1\nM END\n","name":"JAN-GHE-6413aaf8-8","smiles":"C=CC(=O)N1CC[NH+](Cc2cccc3c(CCNC(=O)CCC[NH+](C)C)c[nH]c23)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4023,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26119]},{"id":114,"sdf_info":"MAK-UNK-af83ef51-23\n RDKit 3D\n\n 30 32 0 0 1 0 0 0 0 0999 V2000\n 11.4060 0.6940 24.9740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2130 0.6650 23.6840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4070 0.0950 22.5270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2210 0.9860 22.1900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4000 0.3850 21.0630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4920 -0.6350 21.6070 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4260 -0.8370 20.6120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4420 -1.9130 21.0440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1360 -3.1040 21.5600 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5480 -4.3580 21.3590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5020 -4.4440 20.7780 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2360 -5.6110 21.8770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1020 -6.5310 22.8950 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4260 -3.0270 22.2650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2770 -1.8720 21.7560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6960 2.3780 21.8110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5130 2.9630 22.9510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9760 4.3120 22.5960 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6640 5.2400 23.6920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1780 5.1730 24.0070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4070 5.4690 22.7910 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4080 6.4490 22.8180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5990 6.5930 21.6940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6020 7.5620 21.7050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4230 8.3680 22.8240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3290 9.4260 22.8260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5100 10.2180 22.8260 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2640 8.1740 23.9150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2220 7.2360 23.8890 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6870 2.0520 23.2780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 30 1 0\n 3 4 1 0\n 4 5 1 0\n 4 16 1 0\n 5 6 1 0\n 6 7 1 0\n 6 15 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 9 14 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 14 15 1 0\n 16 17 1 0\n 17 18 1 0\n 17 30 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 2 0\n 22 29 1 0\n 23 24 1 0\n 24 25 2 0\n 25 26 1 0\n 25 28 1 0\n 26 27 3 0\n 28 29 2 0\nM CHG 2 6 1 18 1\nM END\n","name":"MAK-UNK-af83ef51-23","smiles":"CC1CC(C[NH+]2CCN(C(=O)CCl)CC2)CC([NH2+]CCNc2ccc(C#N)cn2)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4033,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26090,26091,26093,26097,26098,26103,26119]},{"id":115,"sdf_info":"TAM-UNI-d1c3dd9f-19\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n 12.2060 6.9820 26.5770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0020 6.5170 25.1450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8990 6.4950 24.6720 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0770 6.1230 24.3930 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8800 5.6720 23.0080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2570 4.2040 22.8940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1180 3.3470 23.4220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9860 3.8270 24.0110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2260 2.7440 24.3360 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9120 2.8090 24.9940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8650 1.5980 23.9570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4760 0.2680 24.0780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3040 -0.7440 23.6100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8680 -2.1930 23.7510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4410 -2.3090 23.4220 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3230 -2.1340 21.9660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8810 -2.2710 21.5000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2250 -3.4370 22.1120 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2430 -4.1220 21.3900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9460 -3.7560 20.2860 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5520 -5.3290 22.0020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7500 -6.6120 22.2970 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5650 -3.9230 23.4590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0320 -3.6760 23.7790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5210 -0.4240 23.0190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8900 0.9140 22.9090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0660 1.9340 23.3760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 27 1 0\n 8 9 1 0\n 9 10 1 0\n 9 11 1 0\n 11 12 1 0\n 11 27 2 0\n 12 13 2 0\n 13 14 1 0\n 13 25 1 0\n 14 15 1 0\n 15 16 1 0\n 15 24 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 18 23 1 0\n 19 20 2 0\n 19 21 1 0\n 21 22 1 0\n 23 24 1 0\n 25 26 2 0\n 26 27 1 0\nM END\n","name":"TAM-UNI-d1c3dd9f-19","smiles":"CC(=O)NCCc1cn(C)c2cc(CN3CCN(C(=O)CCl)CC3)ccc12","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4034,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26119,26170,26173,26174]},{"id":116,"sdf_info":"BEN-VAN-77cef4f8-6\n RDKit 3D\n\n 30 32 0 0 1 0 0 0 0 0999 V2000\n 1.6140 2.7090 19.8900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7610 2.1700 19.6000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8900 2.1910 20.6180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7260 2.7160 21.6840 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1210 1.5970 20.3110 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3030 0.9640 18.9950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7420 1.0910 18.5200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6620 0.7750 19.5570 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5640 1.7080 20.6240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6340 1.4470 21.6700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3340 0.2450 21.6500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3120 0.0190 22.6130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0860 -1.2890 22.6050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2460 -2.3330 22.1360 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2060 -2.5620 23.0740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8040 -3.0420 24.3870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2900 -3.5860 22.5510 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3550 -3.2500 21.5660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3190 -1.9520 21.0710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3940 -1.6060 20.0920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5200 -2.5840 19.6320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5700 -3.8320 20.1230 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4560 -4.1860 21.0670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5170 -5.8430 21.7140 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5870 0.9770 23.5820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5230 0.7490 24.4960 F 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8860 2.1790 23.6010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9080 2.4060 22.6390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2290 3.5490 22.6460 F 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2060 1.6240 21.3040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 5 30 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 9 30 1 0\n 10 11 2 0\n 10 28 1 0\n 11 12 1 0\n 12 13 1 0\n 12 25 2 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 15 17 1 0\n 17 18 1 0\n 18 19 2 0\n 18 23 1 0\n 19 20 1 0\n 20 21 2 0\n 21 22 1 0\n 22 23 2 0\n 23 24 1 0\n 25 26 1 0\n 25 27 1 0\n 27 28 2 0\n 28 29 1 0\nM END\n","name":"BEN-VAN-77cef4f8-6","smiles":"C=CC(=O)N1CCOC(c2cc(COC(C)Nc3cccnc3Cl)c(F)cc2F)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4035,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26128,26180]},{"id":105,"sdf_info":"INS-INS-abeb49e4-1\n RDKit 3D\n\n 44 48 0 0 1 0 0 0 0 0999 V2000\n 7.5490 5.6160 24.3260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2880 6.0860 23.0840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4410 5.2080 22.8380 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3690 5.0030 23.8250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2400 5.5410 24.8900 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5620 4.0950 23.5710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2090 2.9010 22.7140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1400 1.6210 23.5320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9010 1.5620 24.6940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8830 0.4200 25.4870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0880 -0.6490 25.0900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3170 -0.6080 23.9300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3490 0.5400 23.1460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5030 0.5580 21.8820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2260 -0.1400 22.0820 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1460 0.2100 21.2620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0880 -0.3390 21.3950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3160 1.2870 20.2020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7430 0.6700 18.6340 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1000 -1.1780 23.1200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1580 -2.2510 22.5970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0760 -2.6420 23.3790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2220 -3.6250 22.8910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1290 -4.0270 23.6690 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5150 -5.2260 23.4200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4460 -5.6200 24.1820 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9140 -5.9320 22.5360 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4640 -4.1640 21.6860 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5110 -3.7770 20.9440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3440 -2.8300 21.4010 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4400 -1.7770 23.5060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1740 -2.7810 24.6160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4080 -4.1340 24.3910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1630 -5.0500 25.4090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6880 -4.6110 26.6400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4580 -3.2570 26.8530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6990 -2.3320 25.8440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5780 3.0910 22.0950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4140 4.5590 22.4110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5520 5.1300 22.7940 F 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7720 5.2540 21.4740 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3520 6.0390 21.8880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5660 4.9360 21.6760 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2990 6.9680 21.1290 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 42 1 0\n 3 4 1 0\n 4 5 2 0\n 4 6 1 0\n 6 7 1 0\n 6 39 1 0\n 7 8 1 0\n 7 38 1 0\n 8 9 2 0\n 8 13 1 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 2 0\n 12 31 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 15 20 1 0\n 16 17 2 0\n 16 18 1 0\n 18 19 1 0\n 20 21 1 0\n 20 31 1 0\n 21 22 2 0\n 21 30 1 0\n 22 23 1 0\n 23 24 1 0\n 23 28 2 0\n 24 25 1 0\n 25 26 1 0\n 25 27 2 0\n 28 29 1 0\n 29 30 2 0\n 31 32 1 0\n 32 33 2 0\n 32 37 1 0\n 33 34 1 0\n 34 35 2 0\n 35 36 1 0\n 36 37 2 0\n 38 39 1 0\n 39 40 1 0\n 39 41 1 0\n 42 43 1 0\n 42 44 2 0\nM END\n","name":"INS-INS-abeb49e4-1","smiles":"CC(NC(=O)C1C(c2cccc3c2CN(C(=O)CCl)C(c2cc(NC(N)=O)ncn2)C3c2ccccc2)CC1(F)F)C(N)=O","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4024,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26174]},{"id":106,"sdf_info":"JUA-UNI-bc099708-4\n RDKit 3D\n\n 26 27 0 0 1 0 0 0 0 0999 V2000\n 5.8370 -5.8780 21.3920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7830 -5.0240 21.6490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7330 -3.6300 21.0470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8040 -3.3060 20.3600 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7490 -2.7420 21.2880 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7000 -1.3940 20.7050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7330 -0.5100 21.3860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8340 -1.0950 22.0030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7820 -0.2910 22.6260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6170 1.0900 22.6240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6040 1.9330 23.2710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5650 1.4400 23.7930 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4380 3.2930 23.2870 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4380 4.1470 23.9430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4490 4.6260 22.9150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5540 5.2220 23.5790 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7460 5.3480 24.5700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4750 5.7220 24.1410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8430 6.8190 24.7150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4960 7.5310 25.7160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6140 9.0800 26.5300 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7650 7.1550 26.1420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3740 7.8470 27.1000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4000 6.0580 25.5700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5160 1.6760 22.0080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5670 0.8720 21.3860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 26 1 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 10 25 1 0\n 11 12 2 0\n 11 13 1 0\n 13 14 1 0\n 14 15 1 0\n 14 17 1 0\n 15 16 1 0\n 17 18 2 0\n 17 24 1 0\n 18 19 1 0\n 19 20 2 0\n 20 21 1 0\n 20 22 1 0\n 22 23 1 0\n 22 24 2 0\n 25 26 2 0\nM END\n","name":"JUA-UNI-bc099708-4","smiles":"C=CC(=O)NCc1ccc(C(=O)NC(CO)c2ccc(Br)c(F)c2)cc1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4025,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26170]},{"id":107,"sdf_info":"MAK-UNK-176ca439-7\n RDKit 3D\n\n 31 34 0 0 0 0 0 0 0 0999 V2000\n 5.8010 -4.2170 20.4000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2210 -4.7520 21.3890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4760 -5.9330 21.9900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2920 -5.3440 23.1810 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3970 -4.2870 21.9900 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8820 -4.9670 23.2020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5860 -4.0000 24.1410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5240 -3.1210 23.4230 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1040 -2.2070 24.4180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2190 -1.3990 23.7740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1020 -2.0240 22.9000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1200 -1.2770 22.3160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2620 0.0780 22.5960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3680 0.6830 23.4730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5070 2.1630 23.7910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4340 2.9440 23.0500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4570 4.3940 23.5040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3280 5.1150 22.8990 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6250 6.0680 23.6460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9040 6.4370 24.9310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9910 7.3860 25.2850 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1470 7.6320 24.2420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0850 8.5290 24.1560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3330 8.6140 22.9880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6620 7.7920 21.9150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9440 7.8600 20.7980 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7340 6.9080 22.0330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5020 6.8020 23.1910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3430 -0.0460 24.0680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7890 -2.2910 22.4540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0920 -3.1340 21.3960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 31 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 30 1 0\n 9 10 1 0\n 10 11 2 0\n 10 29 1 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 14 15 1 0\n 14 29 2 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 2 0\n 19 28 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 22 28 2 0\n 23 24 2 0\n 24 25 1 0\n 25 26 1 0\n 25 27 2 0\n 27 28 1 0\n 30 31 1 0\nM CHG 1 8 1\nM END\n","name":"MAK-UNK-176ca439-7","smiles":"O=C(CCl)N1CC[NH+](Cc2cccc(CCCNc3c[nH]c4ccc(F)cc34)c2)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4026,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26119]},{"id":108,"sdf_info":"NIR-THE-99f25457-1\n RDKit 3D\n\n 30 33 0 0 1 0 0 0 0 0999 V2000\n 5.5000 -1.4380 18.3230 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7020 -2.3740 19.3020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4760 -3.5320 19.0810 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2100 -1.9480 20.6690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9300 -0.6120 20.5920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0430 -0.6680 21.6200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0020 -2.0570 22.2220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3980 -2.6010 22.4840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9740 -1.9440 23.7280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3290 -2.9790 24.7090 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3860 -3.8820 25.1240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2700 -3.8280 24.6870 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7540 -4.9520 26.1390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4980 -5.0340 27.3970 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2170 -1.1510 23.3540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2230 -1.8170 22.6620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3790 -1.1340 22.2990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5380 0.2100 22.6220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5360 0.8820 23.3140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7090 2.2270 23.6280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7040 2.8960 24.3180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5380 2.2380 24.6950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3950 0.8940 24.3670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3800 0.1960 23.6750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2720 -2.8920 21.1870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6780 -4.1610 21.7760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2530 -5.4580 21.6990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5520 -6.4620 22.2950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1740 -5.6970 22.9450 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4950 -4.1000 22.4510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 4 25 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 7 25 1 0\n 8 9 1 0\n 9 10 1 0\n 9 15 1 0\n 10 11 1 0\n 11 12 2 0\n 11 13 1 0\n 13 14 1 0\n 15 16 2 0\n 15 24 1 0\n 16 17 1 0\n 17 18 2 0\n 18 19 1 0\n 19 20 1 0\n 19 24 2 0\n 20 21 2 0\n 21 22 1 0\n 22 23 2 0\n 23 24 1 0\n 25 26 1 0\n 26 27 1 0\n 26 30 2 0\n 27 28 2 0\n 28 29 1 0\n 29 30 1 0\nM END\n","name":"NIR-THE-99f25457-1","smiles":"NC(=O)C1CCC(CC(NC(=O)CCl)c2cccc3ccccc23)C1c1ccsc1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4027,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26170,26128,26134,26137,26180]},{"id":109,"sdf_info":"BOG-INS-84cddf90-1\n RDKit 3D\n\n 31 34 0 0 1 0 0 0 0 0999 V2000\n 13.6420 -1.7380 22.2820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8080 -0.5100 22.5950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2940 0.3900 23.5760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5740 1.5110 23.8890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3510 1.7260 23.2030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4470 2.7380 23.3110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5480 3.9340 24.2450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6270 4.8710 24.9750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7270 6.0670 25.9080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6200 6.4640 26.6520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7070 7.5570 27.5070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9110 8.2470 27.6070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9980 9.2940 28.4230 F 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0250 7.8600 26.8700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9260 6.7640 26.0180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0000 6.3790 25.2960 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3940 2.4890 22.4030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7070 1.3220 21.7760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8630 0.6490 20.7060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0590 -0.4180 21.3170 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0230 -0.7850 20.3380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1430 -1.9160 20.8500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9470 -2.9960 21.4460 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4880 -4.3140 21.3530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4530 -4.5520 20.7940 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3010 -5.4460 21.9610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2200 -6.5320 22.8670 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2240 -2.7490 22.1330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9580 -1.5650 21.5200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8940 0.8620 22.2650 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6220 -0.2580 21.9590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 31 1 0\n 3 4 1 0\n 4 5 2 0\n 5 6 1 0\n 5 30 1 0\n 6 7 1 0\n 6 17 1 0\n 7 8 3 0\n 8 9 1 0\n 9 10 2 0\n 9 15 1 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 12 14 1 0\n 14 15 2 0\n 15 16 1 0\n 17 18 2 0\n 18 19 1 0\n 18 30 1 0\n 19 20 1 0\n 20 21 1 0\n 20 29 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 1 0\n 23 28 1 0\n 24 25 2 0\n 24 26 1 0\n 26 27 1 0\n 28 29 1 0\n 30 31 2 0\nM CHG 1 30 1\nM END\n","name":"BOG-INS-84cddf90-1","smiles":"Cc1ccc2[n+](c1)C(CN1CCN(C(=O)CCl)CC1)=CC2C#Cc1ccc(F)cc1O","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4028,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26119]},{"id":110,"sdf_info":"SEA-TRI-67e8f1c7-1\n RDKit 3D\n\n 31 34 0 0 0 0 0 0 0 0999 V2000\n 4.8810 1.5250 19.0550 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6970 1.8380 20.1990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2950 2.1810 20.6760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3270 2.7670 19.3020 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7720 1.8870 21.0920 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1200 1.5500 20.6080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9600 0.9050 21.7000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8430 1.6310 22.9740 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6600 0.9040 23.9560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1250 1.2890 23.7820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3740 2.6200 24.0980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6780 3.0890 23.9780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9950 4.7920 24.3810 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7200 2.2710 23.5570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4420 0.9440 23.2470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4990 0.1440 22.8290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2850 -1.1920 22.5040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0080 -1.7340 22.5960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9630 -0.9180 23.0160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7730 -1.5530 23.0690 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7010 -2.8870 23.5500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2500 -3.3370 23.5820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7410 -3.4520 22.2050 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2050 -4.7920 21.9260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7000 -4.8750 20.4940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7140 -3.8800 20.2590 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2080 -2.5700 20.5000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7020 -2.4470 21.9320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1500 0.4300 23.3510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4510 1.5610 23.4440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5010 2.2680 22.4870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 31 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 30 1 0\n 9 10 1 0\n 10 11 2 0\n 10 29 1 0\n 11 12 1 0\n 12 13 1 0\n 12 14 2 0\n 14 15 1 0\n 15 16 1 0\n 15 29 2 0\n 16 17 2 0\n 17 18 1 0\n 18 19 2 0\n 19 20 1 0\n 19 29 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 1 0\n 23 28 1 0\n 24 25 1 0\n 25 26 1 0\n 26 27 1 0\n 27 28 1 0\n 30 31 1 0\nM END\n","name":"SEA-TRI-67e8f1c7-1","smiles":"O=C(CCl)N1CCN(Cc2cc(Cl)cc3cccc(OCCN4CCOCC4)c23)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4029,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26135]},{"id":117,"sdf_info":"BOG-INS-699b5a3a-1\n RDKit 3D\n\n 32 36 0 0 1 0 0 0 0 0999 V2000\n 5.8000 -4.1890 19.6610 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3080 -4.8030 20.5580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8870 -6.2370 20.8320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5810 -6.4430 22.5740 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2900 -4.1980 21.3520 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9000 -4.9690 22.4470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2870 -4.0710 23.6130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9770 -2.8550 23.1550 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2680 -2.0540 24.3510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1260 -0.8040 24.2130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8040 0.4200 24.7150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8690 1.2730 24.3570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9720 2.7510 24.6950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0520 3.9080 24.9600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1540 5.3870 25.2990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0920 6.0330 25.9220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1800 7.3860 26.2340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3410 8.0810 25.9150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4300 9.3750 26.2100 F 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4120 7.4470 25.2920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3110 6.0930 24.9860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3420 5.4660 24.3810 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7850 0.5460 23.6570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0240 0.9200 23.0780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7410 -0.0500 22.4300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2610 -1.3840 22.3400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0580 -1.6880 22.9190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3270 -0.7290 23.5730 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4040 -2.8050 25.6450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1640 -2.0050 25.3680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0560 -2.0610 22.3260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6630 -2.8050 21.0580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 32 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 31 1 0\n 9 10 1 0\n 9 29 1 0\n 9 30 1 0\n 10 11 2 0\n 10 28 1 0\n 11 12 1 0\n 12 13 1 0\n 12 23 1 0\n 13 14 3 0\n 14 15 1 0\n 15 16 2 0\n 15 21 1 0\n 16 17 1 0\n 17 18 2 0\n 18 19 1 0\n 18 20 1 0\n 20 21 2 0\n 21 22 1 0\n 23 24 1 0\n 23 28 2 0\n 24 25 2 0\n 25 26 1 0\n 26 27 2 0\n 27 28 1 0\n 29 30 1 0\n 31 32 1 0\nM CHG 1 28 1\nM END\n","name":"BOG-INS-699b5a3a-1","smiles":"O=C(CCl)N1CCN(C2(C3=CC(C#Cc4ccc(F)cc4O)c4cccc[n+]43)CC2)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4036,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26119]},{"id":111,"sdf_info":"MAK-UNK-af83ef51-33\n RDKit 3D\n\n 37 40 0 0 1 0 0 0 0 0999 V2000\n 5.3740 8.3100 20.7250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4060 7.8440 21.7400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4860 8.4790 22.9740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4280 8.0560 23.9060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2780 7.0010 23.5900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1940 6.5870 24.4910 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2380 7.1780 25.7820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3000 6.4850 26.6200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6770 6.9720 26.1990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9340 6.5750 24.7540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0980 5.0680 24.6650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7950 4.4040 24.5160 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9080 2.9360 24.5870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2570 2.4420 24.0850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1420 0.9780 23.6920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0360 0.4440 22.7700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9180 -0.8960 22.4180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8900 -1.4900 21.4120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9290 -1.7020 22.9730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0480 -1.1430 23.8930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9620 -2.0110 24.5060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4700 -2.9630 23.5000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5190 -3.8570 24.1820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9020 -4.8650 23.2240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4680 -4.2260 21.9720 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3440 -4.7400 21.3140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9670 -4.2400 20.2910 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6020 -5.9320 21.8970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3990 -5.3620 23.0780 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1610 -3.0640 21.3940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7680 -2.1770 22.4720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1430 0.1950 24.2610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6630 3.2950 22.8970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9300 4.6800 23.4550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7600 5.4230 22.9570 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2020 6.3620 22.3560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2580 6.7900 21.4290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 37 1 0\n 3 4 1 0\n 4 5 2 0\n 5 6 1 0\n 5 36 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 11 34 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 14 33 1 0\n 15 16 2 0\n 15 32 1 0\n 16 17 1 0\n 17 18 1 0\n 17 19 2 0\n 19 20 1 0\n 20 21 1 0\n 20 32 2 0\n 21 22 1 0\n 22 23 1 0\n 22 31 1 0\n 23 24 1 0\n 24 25 1 0\n 25 26 1 0\n 25 30 1 0\n 26 27 2 0\n 26 28 1 0\n 28 29 1 0\n 30 31 1 0\n 33 34 1 0\n 34 35 2 0\n 36 37 2 0\nM CHG 2 12 1 22 1\nM END\n","name":"MAK-UNK-af83ef51-33","smiles":"Cc1ccc(OCCCCC2[NH2+]CC(c3cc(C)cc(C[NH+]4CCN(C(=O)CCl)CC4)c3)CC2=O)cc1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4030,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26090,26091,26093,26097,26098,26103,26119]},{"id":112,"sdf_info":"NIM-UNI-ed9fc491-3\n RDKit 3D\n\n 33 35 0 0 1 0 0 0 0 0999 V2000\n 3.7010 3.2480 23.2190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0140 3.3210 22.4560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1270 2.7600 21.4020 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0680 4.0270 22.9730 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3370 4.0980 22.2350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2410 5.1360 22.8800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5830 6.5030 22.7960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9630 6.8930 21.6130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3580 8.1430 21.5320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3810 8.9880 22.6370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7960 10.2020 22.5630 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0000 8.6040 23.8220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6020 7.3520 23.8980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0200 2.7400 22.2700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6930 1.9250 23.0880 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0080 2.4470 21.3670 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6680 1.1340 21.4010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7400 1.1330 22.4790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5620 1.8980 23.6270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5460 1.8950 24.6110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6950 1.1290 24.4440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8610 0.3680 23.2930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8850 0.3630 22.3020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6740 0.0940 21.6970 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7020 0.1050 20.5930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6350 -0.9640 20.7740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2260 -2.2550 21.1620 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6100 -3.4380 20.7420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6140 -3.3920 20.0740 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2030 -4.7830 21.1300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8890 -5.9330 21.4760 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4500 -2.3560 21.9720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3900 -1.1920 21.6960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 5 14 1 0\n 6 7 1 0\n 7 8 2 0\n 7 13 1 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 10 12 1 0\n 12 13 2 0\n 14 15 2 0\n 14 16 1 0\n 16 17 1 0\n 17 18 1 0\n 17 24 1 0\n 18 19 2 0\n 18 23 1 0\n 19 20 1 0\n 20 21 2 0\n 21 22 1 0\n 22 23 2 0\n 24 25 1 0\n 24 33 1 0\n 25 26 1 0\n 26 27 1 0\n 27 28 1 0\n 27 32 1 0\n 28 29 2 0\n 28 30 1 0\n 30 31 1 0\n 32 33 1 0\nM END\n","name":"NIM-UNI-ed9fc491-3","smiles":"CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(c1ccccc1)N1CCN(C(=O)CCl)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4031,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26130,26140]},{"id":113,"sdf_info":"MAK-UNK-e4a48a85-18\n RDKit 3D\n\n 30 32 0 0 0 0 0 0 0 0999 V2000\n 13.3790 -0.5400 22.0600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2860 -0.3360 23.0960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5240 -1.4300 23.4970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5210 -1.2520 24.4440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6860 -2.4440 24.8840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2950 -3.2300 23.7050 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4150 -4.3100 24.1800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9030 -5.1710 23.0350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4350 -4.3480 21.9090 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3710 -4.8220 21.1320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9670 -4.1730 20.2070 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7260 -6.1580 21.4620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3720 -6.2330 23.2040 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0330 -3.0440 21.5760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5430 -2.3270 22.8170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2720 0.0020 24.9920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0380 1.0910 24.5870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0420 0.9210 23.6400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8100 2.0200 23.2350 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7000 3.2980 23.9540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9030 4.2840 23.1150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5480 3.7570 22.8950 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5840 4.5420 23.6790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5020 5.0110 22.7980 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4620 6.4810 22.7570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3610 6.9610 21.8250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0160 6.4170 22.2790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9880 6.8500 21.4000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0990 4.8990 22.2950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2140 4.4420 23.2220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 18 1 0\n 3 4 1 0\n 4 5 1 0\n 4 16 2 0\n 5 6 1 0\n 6 7 1 0\n 6 15 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 9 14 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 14 15 1 0\n 16 17 1 0\n 17 18 2 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 1 0\n 24 25 1 0\n 24 30 1 0\n 25 26 1 0\n 26 27 1 0\n 27 28 1 0\n 27 29 1 0\n 29 30 1 0\nM CHG 1 6 1\nM END\n","name":"MAK-UNK-e4a48a85-18","smiles":"Cc1cc(C[NH+]2CCN(C(=O)CCl)CC2)ccc1NCCNCN1CCC(O)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4032,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26103,26119]},{"id":158,"sdf_info":"MAK-UNK-176ca439-3\n RDKit 3D\n\n 24 25 0 0 0 0 0 0 0 0999 V2000\n 12.1210 7.4510 26.5790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4650 7.1980 25.1720 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4020 5.7540 24.9040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7870 5.4900 23.4570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9750 3.7090 23.1990 S 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8020 2.5560 23.9540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9500 2.9650 24.6940 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8920 1.1370 23.6660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9280 0.6670 22.8660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0040 -0.6950 22.5960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0650 -1.5820 23.1120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0380 -1.0880 23.9100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0040 -2.0430 24.4820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5210 -2.9370 23.4190 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6240 -3.9160 24.0550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0200 -4.8750 23.0400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5270 -4.1620 21.8510 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4060 -4.6710 21.1840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9820 -4.1110 20.2110 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7270 -5.9320 21.6930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5290 -5.5000 22.9360 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1590 -2.9320 21.3450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7610 -2.1050 22.4710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9410 0.2700 24.1940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 2 0\n 6 8 1 0\n 8 9 2 0\n 8 24 1 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 12 24 2 0\n 13 14 1 0\n 14 15 1 0\n 14 23 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 17 22 1 0\n 18 19 2 0\n 18 20 1 0\n 20 21 1 0\n 22 23 1 0\nM CHG 2 2 1 14 1\nM END\n","name":"MAK-UNK-176ca439-3","smiles":"C[NH2+]CCSC(=O)c1cccc(C[NH+]2CCN(C(=O)CCl)CC2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":3981,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26119]},{"id":159,"sdf_info":"BEN-VAN-77cef4f8-4\n RDKit 3D\n\n 29 31 0 0 1 0 0 0 0 0999 V2000\n 5.1410 -6.7260 33.3500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1270 -6.8460 32.0560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1330 -6.0820 31.2110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9260 -5.3510 31.7370 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1340 -6.2310 29.8180 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1500 -7.1280 29.1930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7460 -6.6240 27.8160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8800 -6.2260 27.0540 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5290 -5.1140 27.6560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6610 -4.6090 26.7760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5940 -5.5040 26.2640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6280 -5.0360 25.4590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7180 -3.6780 25.1760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7060 -3.2300 24.4060 F 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7800 -2.7890 25.6920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8930 -1.3070 25.3730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1930 -1.0270 24.1690 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8070 -1.7190 23.0920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0980 -1.0140 22.7080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8970 -1.7370 21.9390 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3030 -2.9380 21.5350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7100 -4.1320 22.1170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1270 -5.3320 21.7240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1410 -5.2990 20.7450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7610 -4.1360 20.1940 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3110 -2.9670 20.5610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8030 -1.4270 19.8270 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7430 -3.2490 26.4980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1120 -5.4860 29.0110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 5 29 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 9 29 1 0\n 10 11 2 0\n 10 28 1 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 13 15 1 0\n 15 16 1 0\n 15 28 2 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 18 20 1 0\n 20 21 1 0\n 21 22 2 0\n 21 26 1 0\n 22 23 1 0\n 23 24 2 0\n 24 25 1 0\n 25 26 2 0\n 26 27 1 0\nM END\n","name":"BEN-VAN-77cef4f8-4","smiles":"C=CC(=O)N1CCOC(c2ccc(F)c(COC(C)Nc3cccnc3Cl)c2)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4074,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26128,26180]},{"id":160,"sdf_info":"BEN-VAN-ed886787-10\n RDKit 3D\n\n 27 28 0 0 0 0 0 0 0 0999 V2000\n 9.9530 -4.3160 25.6090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6530 -5.1080 26.5950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3440 -4.9240 27.3460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7190 -3.9070 27.2230 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8770 -5.9200 28.1620 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6980 -5.7550 28.8390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6980 -5.2700 29.9370 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3880 -6.1870 28.2000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6440 -6.6670 26.8340 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0050 -6.0580 25.7470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8630 -5.2950 25.9640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2380 -4.6960 24.8750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9900 -3.8590 25.1010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7360 -4.8510 23.5850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8790 -5.6200 23.3970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4340 -5.7980 21.9920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0930 -4.5040 21.5400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5280 -3.7090 20.6150 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0970 -2.5640 20.2040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5010 -1.7420 19.2400 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1840 -0.5200 18.7910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2690 0.6760 18.9980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3170 -2.1670 20.7430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9250 -2.9700 21.7030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3130 -4.1520 22.1100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9000 -4.9150 23.0270 F 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5240 -6.2300 24.4680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 6 7 2 0\n 6 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 2 0\n 10 27 1 0\n 11 12 1 0\n 12 13 1 0\n 12 14 2 0\n 14 15 1 0\n 15 16 1 0\n 15 27 2 0\n 16 17 1 0\n 17 18 2 0\n 17 25 1 0\n 18 19 1 0\n 19 20 1 0\n 19 23 2 0\n 20 21 1 0\n 21 22 1 0\n 23 24 1 0\n 24 25 2 0\n 25 26 1 0\nM END\n","name":"BEN-VAN-ed886787-10","smiles":"C=CC(=O)NC(=O)CNc1cc(C)cc(Cc2nc(NCC)ccc2F)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4075,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26098,26110]},{"id":118,"sdf_info":"INS-INS-68e9753a-1\n RDKit 3D\n\n 42 47 0 0 1 0 0 0 0 0999 V2000\n 6.7510 -5.6150 28.5950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7540 -5.2320 27.5190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7100 -4.0710 26.8120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8240 -4.1460 25.9500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2290 -3.1450 24.9820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4870 -3.2320 24.3960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8650 -2.2670 23.4690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0080 -1.2270 23.1260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7540 -1.1610 23.7260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8040 -0.0310 23.3630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4260 1.3550 23.4430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6020 1.5600 24.1580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1890 2.8160 24.2300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5720 3.8690 23.5650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3940 3.6790 22.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7860 4.8870 22.1560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6170 5.4250 22.9400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0950 6.8130 22.5570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9680 7.6930 23.5430 F 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6560 7.2610 21.3820 F 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4680 6.1890 22.5160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8080 2.4160 22.7920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5180 2.1520 22.0330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5680 0.8370 21.3780 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7640 0.6340 20.2480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7770 -0.4250 19.6850 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8760 1.7570 19.7360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9500 2.4450 21.0920 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4410 -0.2270 21.9020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7610 -1.5700 21.6860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8050 -2.0000 22.6000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1900 -3.2300 22.3920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2260 -3.6740 23.3060 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8920 -5.0020 23.3580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9490 -5.4360 24.2520 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4250 -5.7840 22.6210 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5340 -3.9620 21.3220 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4580 -3.5340 20.4480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0600 -2.3500 20.6360 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3540 -2.1150 24.6560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4500 -5.3330 26.1960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7820 -5.9560 27.1400 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 42 1 0\n 3 4 1 0\n 4 5 1 0\n 4 41 2 0\n 5 6 2 0\n 5 40 1 0\n 6 7 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 1 0\n 9 40 2 0\n 10 11 1 0\n 10 29 1 0\n 11 12 2 0\n 11 22 1 0\n 12 13 1 0\n 13 14 2 0\n 14 15 1 0\n 15 16 1 0\n 15 22 2 0\n 16 17 1 0\n 16 21 1 0\n 17 18 1 0\n 18 19 1 0\n 18 20 1 0\n 18 21 1 0\n 22 23 1 0\n 23 24 1 0\n 24 25 1 0\n 24 29 1 0\n 25 26 2 0\n 25 27 1 0\n 27 28 1 0\n 29 30 1 0\n 30 31 2 0\n 30 39 1 0\n 31 32 1 0\n 32 33 1 0\n 32 37 2 0\n 33 34 1 0\n 34 35 1 0\n 34 36 2 0\n 37 38 1 0\n 38 39 2 0\n 41 42 1 0\nM END\n","name":"INS-INS-68e9753a-1","smiles":"Cc1cc(-c2cccc(C3c4cccc(C5CC(F)(F)C5)c4CN(C(=O)CCl)C3c3cc(NC(N)=O)ncn3)c2)co1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4037,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26174]},{"id":119,"sdf_info":"MAK-UNK-69e28b36-1\n RDKit 3D\n\n 34 37 0 0 1 0 0 0 0 0999 V2000\n 10.0930 2.6250 22.9810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3280 3.2130 23.6440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3840 3.4960 22.5870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5170 4.0950 23.1990 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9570 4.5070 24.3490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0000 5.2120 23.5720 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3680 6.2870 24.0910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6230 6.8380 25.3110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7740 7.8950 25.4540 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9890 8.0180 24.3430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9900 8.9450 24.0610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2990 8.8780 22.8550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6210 7.8760 21.9450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9560 7.8120 20.7950 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6280 6.9670 22.2610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3340 7.0170 23.4610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8790 2.2240 24.6580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8740 0.8270 24.0570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7450 0.5180 23.0180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7270 -0.7650 22.4800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8530 -1.7310 22.9680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9900 -1.4010 24.0070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0320 -2.4500 24.5470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4880 -3.2380 23.4320 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5660 -4.2270 24.0130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8990 -5.0790 22.9430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4110 -4.2560 21.8250 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2540 -4.6660 21.1500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8320 -4.0160 20.2340 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5340 -5.9350 21.5780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4290 -5.5650 22.9230 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0820 -3.0180 21.4000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7430 -2.3050 22.5700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9920 -0.1240 24.5600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 5 1 0\n 2 17 1 0\n 3 4 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 16 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 10 16 2 0\n 11 12 2 0\n 12 13 1 0\n 13 14 1 0\n 13 15 2 0\n 15 16 1 0\n 17 18 1 0\n 18 19 2 0\n 18 34 1 0\n 19 20 1 0\n 20 21 2 0\n 21 22 1 0\n 22 23 1 0\n 22 34 2 0\n 23 24 1 0\n 24 25 1 0\n 24 33 1 0\n 25 26 1 0\n 26 27 1 0\n 27 28 1 0\n 27 32 1 0\n 28 29 2 0\n 28 30 1 0\n 30 31 1 0\n 32 33 1 0\nM CHG 1 24 1\nM END\n","name":"MAK-UNK-69e28b36-1","smiles":"CC(CO)(COc1c[nH]c2ccc(F)cc12)Cc1cccc(C[NH+]2CCN(C(=O)CCl)CC2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4038,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26119]},{"id":120,"sdf_info":"PAU-WEI-f734c343-2\n RDKit 3D\n\n 35 38 0 0 1 0 0 0 0 0999 V2000\n 14.4060 3.7450 22.3650 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5060 3.1900 22.7900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3040 2.4510 23.3570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4970 1.4720 24.3260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3990 0.7950 24.8470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1180 1.0970 24.3980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9420 0.3370 24.9880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3480 -0.5250 23.9560 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4690 -1.5140 24.3120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1840 -1.6760 25.4670 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9040 -2.3350 23.3300 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9620 -3.3920 23.7310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9030 -3.6140 22.6620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4820 -3.6870 21.3650 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0760 -2.4460 21.0080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2470 -2.1060 21.9180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9350 2.0780 23.4280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5480 2.4320 22.9160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2150 1.5660 21.7120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0750 0.7730 21.0180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5000 0.0670 19.9280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1710 0.3010 19.7600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9970 -0.4670 18.3930 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6930 1.3950 20.9690 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5160 3.8480 22.5250 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1420 4.1430 22.0850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9710 5.6040 21.6960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5840 6.5020 22.6880 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9950 7.7520 22.9080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0140 8.0700 22.2950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5990 8.7070 23.9250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7010 10.2440 23.9020 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7790 6.1310 23.4620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8340 4.6340 23.7290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0270 2.7610 22.9020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 2 0\n 3 35 1 0\n 4 5 1 0\n 5 6 2 0\n 6 7 1 0\n 6 17 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 2 0\n 9 11 1 0\n 11 12 1 0\n 11 16 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 17 18 1 0\n 17 35 2 0\n 18 19 1 0\n 18 25 1 0\n 19 20 2 0\n 19 24 1 0\n 20 21 1 0\n 21 22 2 0\n 22 23 1 0\n 22 24 1 0\n 25 26 1 0\n 25 34 1 0\n 26 27 1 0\n 27 28 1 0\n 28 29 1 0\n 28 33 1 0\n 29 30 2 0\n 29 31 1 0\n 31 32 1 0\n 33 34 1 0\nM CHG 1 25 1\nM END\n","name":"PAU-WEI-f734c343-2","smiles":"N#Cc1ccc(CNC(=O)N2CCOCC2)c(C(c2ccc(Br)s2)[NH+]2CCN(C(=O)CCl)CC2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4039,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26098,26135,26159,26172]},{"id":121,"sdf_info":"SEA-TRI-fac72a44-1\n RDKit 3D\n\n 30 33 0 0 1 0 0 0 0 0999 V2000\n 6.6630 2.5380 21.3840 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1750 1.4640 21.2280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3700 0.3160 20.6400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0780 0.6200 18.9110 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5140 1.2680 21.5870 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0920 -0.0670 21.3750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2460 -0.2510 22.3490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4850 -1.4880 22.9420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7180 -2.5690 22.6840 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9520 -3.1610 23.7230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2870 -4.4260 23.2060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6840 -4.1600 21.8900 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9320 -5.3190 21.3850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3340 -5.0110 20.0220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5000 -3.8630 20.0950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2030 -2.7200 20.5600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7970 -2.9880 21.9340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5440 -1.6320 23.8300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3760 -0.5640 24.1440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1220 0.6630 23.5450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0670 0.8260 22.6550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7910 2.1720 22.0050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4560 3.3450 22.7080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2510 3.5440 24.0700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8670 4.6220 24.6970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6780 5.4950 23.9810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8690 5.2790 22.6200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9040 6.3930 21.6950 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2630 4.2070 21.9730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2930 2.3780 22.1580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 30 1 0\n 6 7 1 0\n 7 8 1 0\n 7 21 2 0\n 8 9 1 0\n 8 18 2 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 12 17 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 18 19 1 0\n 19 20 2 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 22 30 1 0\n 23 24 2 0\n 23 29 1 0\n 24 25 1 0\n 25 26 2 0\n 26 27 1 0\n 27 28 1 0\n 27 29 2 0\nM END\n","name":"SEA-TRI-fac72a44-1","smiles":"O=C(CCl)N1Cc2c(OCCN3CCOCC3)cccc2C(c2cccc(Cl)c2)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4040,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26174]},{"id":122,"sdf_info":"STU-CHA-7b3b91d5-1\n RDKit 3D\n\n 28 30 0 0 1 0 0 0 0 0999 V2000\n 5.5010 -3.3550 19.7720 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1600 -2.5890 20.4190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6030 -2.9490 21.6640 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4100 -2.0100 22.4570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0870 -2.7580 23.5940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2900 -3.4070 24.5300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8660 -4.1040 25.5870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2520 -4.1430 25.6930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0000 -5.0320 27.0420 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0600 -3.4970 24.7630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4730 -2.8030 23.7110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3760 -2.1060 22.7060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1090 -1.0230 23.3760 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8430 -0.2900 22.3310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6100 0.8940 22.9010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7840 1.6730 23.8360 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9920 3.0560 23.9180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3330 3.7170 24.6720 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0510 3.7180 23.0520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0020 5.4800 23.2980 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7440 1.0590 24.6770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1040 -0.1410 23.9930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5020 -1.2170 19.8570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8010 -0.1370 20.6640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1510 1.2240 20.0810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7620 1.2620 18.6110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4040 0.2250 17.8810 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0980 -1.0650 18.3970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 23 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 2 0\n 5 11 1 0\n 6 7 1 0\n 7 8 2 0\n 8 9 1 0\n 8 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 22 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 21 1 0\n 17 18 2 0\n 17 19 1 0\n 19 20 1 0\n 21 22 1 0\n 23 24 1 0\n 23 28 1 0\n 24 25 1 0\n 25 26 1 0\n 26 27 1 0\n 27 28 1 0\nM CHG 1 13 1\nM END\n","name":"STU-CHA-7b3b91d5-1","smiles":"O=C(NCc1ccc(Cl)cc1C[NH+]1CCN(C(=O)CCl)CC1)C1CCCOC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4041,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26130,26159]},{"id":123,"sdf_info":"BEN-VAN-77cef4f8-5\n RDKit 3D\n\n 30 32 0 0 1 0 0 0 0 0999 V2000\n 9.7360 8.1340 26.3910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4920 7.4490 25.5850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3500 5.9370 25.5110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5500 5.3750 26.2080 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1520 5.2000 24.6300 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1300 5.9080 23.7900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3580 5.0490 23.5360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0000 3.7190 23.1840 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3370 3.0710 24.2610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0700 1.6110 23.9310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9610 0.9130 23.1240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7010 -0.4220 22.8320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5490 -1.0940 22.0600 F 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5710 -1.0540 23.3360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3390 -2.3320 23.0460 F 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6920 -0.3380 24.1430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4570 -1.0310 24.6940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9610 -1.9500 23.7310 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8020 -2.5920 24.2420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1470 -3.2980 25.5430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3150 -3.5760 23.2650 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6970 -3.1440 22.0860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6070 -1.7830 21.8200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9950 -1.3430 20.6520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4830 -2.2910 19.7730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5810 -3.6010 20.0490 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1690 -4.0470 21.1700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2940 -5.7860 21.5290 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9330 0.9980 24.4470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0050 3.7380 24.5680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 5 30 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 9 30 1 0\n 10 11 2 0\n 10 29 1 0\n 11 12 1 0\n 12 13 1 0\n 12 14 2 0\n 14 15 1 0\n 14 16 1 0\n 16 17 1 0\n 16 29 2 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 19 21 1 0\n 21 22 1 0\n 22 23 2 0\n 22 27 1 0\n 23 24 1 0\n 24 25 2 0\n 25 26 1 0\n 26 27 2 0\n 27 28 1 0\nM END\n","name":"BEN-VAN-77cef4f8-5","smiles":"C=CC(=O)N1CCOC(c2cc(F)c(F)c(COC(C)Nc3cccnc3Cl)c2)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4042,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26128,26180]},{"id":124,"sdf_info":"MIH-UNI-e573136b-2\n RDKit 3D\n\n 27 30 0 0 1 0 0 0 0 0999 V2000\n 5.5020 -2.8280 20.1320 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1100 -1.8030 20.2740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5000 -0.4880 19.8140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3950 0.1170 18.3990 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3800 -1.8170 20.8630 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0880 -0.5360 21.0140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9780 -0.5240 22.2490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7580 -1.7660 22.3740 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6110 -1.6320 23.5650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7400 -1.5940 24.8110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2720 -0.3540 25.2330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4720 -0.2690 26.3690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1360 -1.4130 27.0860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6010 -2.6560 26.6690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2550 -3.7920 27.3950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7200 -5.0330 26.9750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5220 -5.1480 25.8440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8510 -3.9950 25.1400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4010 -2.7380 25.5320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8060 -2.8720 22.5620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9710 -3.0890 21.3100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9210 -4.1410 21.6300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8010 -5.2720 20.8310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8390 -6.2320 21.1280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0120 -6.0320 22.2290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1410 -4.9340 22.9880 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0630 -4.0000 22.7160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 21 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 20 1 0\n 9 10 1 0\n 10 11 2 0\n 10 19 1 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 14 15 1 0\n 14 19 2 0\n 15 16 2 0\n 16 17 1 0\n 17 18 2 0\n 18 19 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 2 0\n 22 27 1 0\n 23 24 1 0\n 24 25 2 0\n 25 26 1 0\n 26 27 2 0\nM CHG 1 8 1\nM END\n","name":"MIH-UNI-e573136b-2","smiles":"O=C(CCl)N1CC[NH+](Cc2cccc3ccccc23)CC1c1cccnc1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4043,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26090,26091,26092,26116,26135,26137,26149]},{"id":125,"sdf_info":"MAK-UNK-9d4d1e57-1\n RDKit 3D\n\n 29 30 0 0 1 0 0 0 0 0999 V2000\n 7.5030 3.5580 22.3180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9690 3.5300 22.4220 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5660 3.1370 23.5900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8920 2.8150 24.5300 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0820 3.1080 23.6970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6640 3.9390 22.6330 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9710 5.2740 23.1660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6960 5.9160 23.6880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6990 5.9730 22.6090 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5030 6.6080 22.8150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4720 6.6670 21.6990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2680 7.1170 23.8760 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5730 1.6770 23.5480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8400 1.4370 23.0270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2820 0.1250 22.8940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4740 -0.9420 23.2750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2100 -0.6800 23.7940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3130 -1.8330 24.2160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6880 -2.4280 23.0260 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7170 -3.4270 23.5040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9660 -4.0840 22.3550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5040 -3.0890 21.3740 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3050 -3.3310 20.6930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6800 -4.3320 20.9150 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7950 -2.3280 19.6720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8170 -0.6960 20.3830 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2440 -1.8490 21.0920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9830 -1.3430 22.3230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7500 0.6250 23.9350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 5 13 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 10 12 2 0\n 13 14 2 0\n 13 29 1 0\n 14 15 1 0\n 15 16 2 0\n 16 17 1 0\n 17 18 1 0\n 17 29 2 0\n 18 19 1 0\n 19 20 1 0\n 19 28 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 22 27 1 0\n 23 24 2 0\n 23 25 1 0\n 25 26 1 0\n 27 28 1 0\nM CHG 2 6 1 19 1\nM END\n","name":"MAK-UNK-9d4d1e57-1","smiles":"CNC(=O)C([NH2+]CCNC(C)=O)c1cccc(C[NH+]2CCN(C(=O)CCl)CC2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4013,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26119]},{"id":126,"sdf_info":"ANT-OPE-b90194ad-1\n RDKit 3D\n\n 28 31 0 0 0 0 0 0 0 0999 V2000\n 8.9720 7.4400 25.3730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9230 6.6660 24.9400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8170 6.0290 23.5640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8360 6.2050 22.8950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8420 5.2550 23.0860 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0440 5.0400 23.9050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7020 3.7300 23.5050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7950 2.5720 23.8820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6900 2.6680 24.6770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1460 1.4210 24.7800 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9160 0.5590 24.0520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7820 -0.8100 23.8460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7140 -1.4860 24.4480 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5300 -2.9260 24.2130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5080 -3.1330 23.1020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9940 -4.4080 22.8900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0600 -4.6230 21.8810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6290 -3.5730 21.0770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7400 -3.5460 20.0400 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6660 -2.3150 19.5840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5050 -1.5260 20.3190 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1190 -2.3000 21.2620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0550 -2.1020 22.2780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6880 -1.5100 23.0550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7440 -0.8280 22.4600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6030 -1.5070 21.7040 F 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8730 0.5400 22.6700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9640 1.2330 23.4640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 2 0\n 8 28 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 11 28 2 0\n 12 13 1 0\n 12 24 2 0\n 13 14 1 0\n 14 15 1 0\n 15 16 2 0\n 15 23 1 0\n 16 17 1 0\n 17 18 2 0\n 18 19 1 0\n 18 22 1 0\n 19 20 2 0\n 20 21 1 0\n 21 22 1 0\n 22 23 2 0\n 24 25 1 0\n 25 26 1 0\n 25 27 2 0\n 27 28 1 0\nM END\n","name":"ANT-OPE-b90194ad-1","smiles":"C=CC(=O)NCCc1c[nH]c2c(NCc3ccc4nc[nH]c4c3)cc(F)cc12","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4044,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26090]},{"id":127,"sdf_info":"PAU-WEI-b9b69149-5\n RDKit 3D\n\n 31 33 0 0 1 0 0 0 0 0999 V2000\n 14.8790 -0.7500 22.1940 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8990 -0.3270 22.5950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5930 0.2370 23.1300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5210 0.6680 24.4500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3210 1.1820 24.9320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2020 1.2690 24.1110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2950 0.8320 22.7930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0820 0.9200 21.8810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2780 2.1630 22.2250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1950 3.3750 22.2260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3660 4.6380 22.3940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9500 5.7720 22.9500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1960 6.9300 23.1040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8660 6.9400 22.6990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0370 8.2040 22.8640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7040 9.0770 23.6140 F 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8000 8.7380 21.6690 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8830 7.9040 23.4530 F 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2800 5.8080 22.1440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0340 4.6490 21.9900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2440 -0.2720 22.0650 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1870 -0.2120 21.0430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2700 -1.4240 21.1130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0370 -2.6740 21.2440 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5280 -3.8460 20.6760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4800 -3.8240 20.0910 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3030 -5.1480 20.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4700 -6.2290 21.9400 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3280 -2.7430 21.9460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1010 -1.4390 21.8050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4850 0.3150 22.2920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 2 0\n 3 31 1 0\n 4 5 1 0\n 5 6 2 0\n 6 7 1 0\n 7 8 1 0\n 7 31 2 0\n 8 9 1 0\n 8 21 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 2 0\n 11 20 1 0\n 12 13 1 0\n 13 14 2 0\n 14 15 1 0\n 14 19 1 0\n 15 16 1 0\n 15 17 1 0\n 15 18 1 0\n 19 20 2 0\n 21 22 1 0\n 21 30 1 0\n 22 23 1 0\n 23 24 1 0\n 24 25 1 0\n 24 29 1 0\n 25 26 2 0\n 25 27 1 0\n 27 28 1 0\n 29 30 1 0\nM END\n","name":"PAU-WEI-b9b69149-5","smiles":"N#Cc1cccc(C(CCc2ccc(C(F)(F)F)cc2)N2CCN(C(=O)CCl)CC2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4045,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26098,26130,26169,26172]},{"id":128,"sdf_info":"JAN-GHE-6413aaf8-6\n RDKit 3D\n\n 30 33 0 0 1 0 0 0 0 0999 V2000\n 9.9610 9.7700 27.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6330 8.8410 26.4920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0260 7.4600 26.3060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9250 7.2280 26.7250 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7500 6.4600 25.6480 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0980 6.7670 25.1430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4130 5.9790 23.8800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0300 4.5650 24.0140 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3450 3.9160 22.7340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1270 2.4160 22.8600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0960 1.6490 23.4980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9040 0.2760 23.6160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7480 -0.2970 23.0960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7760 0.4680 22.4580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5310 0.2330 21.8320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8560 -1.1210 21.6900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4600 -1.0570 22.2880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6710 -2.2040 21.8160 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1510 -2.2040 20.5490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5080 -3.1400 20.1640 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3890 -1.0170 19.6310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7340 0.2340 20.1860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6780 1.1460 18.9750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5990 0.1930 17.7960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6900 -1.1630 18.3510 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0280 1.4160 21.3750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9240 2.3950 21.6920 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9790 1.8250 22.3470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5720 4.4740 24.1900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1220 5.1390 25.4820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 5 30 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 29 1 0\n 9 10 1 0\n 10 11 2 0\n 10 28 1 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 14 15 1 0\n 14 28 2 0\n 15 16 1 0\n 15 26 2 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 2 0\n 19 21 1 0\n 21 22 1 0\n 21 25 1 0\n 22 23 1 0\n 23 24 1 0\n 24 25 1 0\n 26 27 1 0\n 27 28 1 0\n 29 30 1 0\nM END\n","name":"JAN-GHE-6413aaf8-6","smiles":"C=CC(=O)N1CCN(Cc2cccc3c(CCNC(=O)C4CCCN4)c[nH]c23)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4046,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26119]},{"id":129,"sdf_info":"PAU-UNI-b6a619a1-1\n RDKit 3D\n\n 31 34 0 0 1 0 0 0 0 0999 V2000\n 8.5490 -1.3100 24.9000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3390 -2.1060 23.8940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5040 -2.5690 23.0350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3710 -1.9810 21.6400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6820 -0.5430 21.6820 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8930 0.4470 21.1830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5520 0.2550 20.4930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7470 -0.0250 19.0080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3700 -0.2260 18.3880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4800 1.0020 18.5270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5080 1.5450 19.8960 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3390 2.1270 20.4000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3520 2.1770 19.7200 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3200 2.6950 21.8100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7540 3.7210 22.0550 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7070 1.4950 20.7500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4850 1.5980 21.3950 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6680 1.3660 22.0370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6550 2.2410 22.4790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7950 1.7670 23.1190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9390 0.3970 23.3130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9430 -0.4650 22.8650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8020 0.0120 22.2260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0670 -2.5260 23.6080 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8450 -3.4130 22.5460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0990 -3.0300 21.4360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8980 -3.8960 20.4310 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4020 -5.1390 20.4620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1560 -5.5750 21.5460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3780 -4.6970 22.6000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2000 -5.1640 23.7900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 24 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 1 0\n 5 23 1 0\n 6 7 1 0\n 6 17 2 0\n 7 8 1 0\n 7 16 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 11 16 1 0\n 12 13 2 0\n 12 14 1 0\n 14 15 1 0\n 17 18 1 0\n 18 19 2 0\n 18 23 1 0\n 19 20 1 0\n 20 21 2 0\n 21 22 1 0\n 22 23 2 0\n 24 25 1 0\n 25 26 2 0\n 25 30 1 0\n 26 27 1 0\n 27 28 2 0\n 28 29 1 0\n 29 30 2 0\n 30 31 1 0\nM END\n","name":"PAU-UNI-b6a619a1-1","smiles":"C=C(CCn1c(C2CCCN(C(=O)CCl)C2)nc2ccccc21)Nc1cnccc1C","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4047,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26092,26125]},{"id":130,"sdf_info":"WAR-XCH-bdd24732-19\n RDKit 3D\n\n 26 28 0 0 1 0 0 0 0 0999 V2000\n 11.7820 7.4050 26.4470 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1000 6.9190 25.4660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5240 6.2700 24.1580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3550 6.9660 23.2860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7380 6.3650 22.0910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3010 5.0860 21.7630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4710 4.4080 22.6500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9840 3.0090 22.3090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6900 1.9960 23.1950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1820 0.6000 22.8740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0720 -0.4670 22.8000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5720 -1.7310 22.5030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2600 -1.9180 22.2950 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3840 -0.9040 22.3620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8980 -1.1170 22.1240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3600 -0.0920 21.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8630 -0.3370 21.0030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5450 -1.7240 20.4610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3290 -2.7720 21.1350 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7460 -4.0340 21.3030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6360 -4.2410 20.8990 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5210 -5.1420 21.9970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4390 -6.5230 22.2990 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6930 -2.5470 21.6410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8260 0.3820 22.6550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0760 4.9900 23.8500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 2 0\n 3 26 1 0\n 4 5 1 0\n 5 6 2 0\n 6 7 1 0\n 7 8 1 0\n 7 26 2 0\n 8 9 1 0\n 9 10 1 0\n 10 11 2 0\n 10 25 1 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 14 15 1 0\n 14 25 2 0\n 15 16 1 0\n 15 24 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 19 24 1 0\n 20 21 2 0\n 20 22 1 0\n 22 23 1 0\nM END\n","name":"WAR-XCH-bdd24732-19","smiles":"N#Cc1cccc(CCc2ccnc(C3CCCN(C(=O)CCl)C3)c2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4048,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26162,26163]},{"id":131,"sdf_info":"BEN-VAN-77cef4f8-11\n RDKit 3D\n\n 30 32 0 0 1 0 0 0 0 0999 V2000\n -0.1320 -9.6590 24.1870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4520 -8.4980 24.1870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9110 -8.3800 24.5970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5020 -9.3460 24.9960 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5660 -7.1450 24.5100 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8220 -5.9770 24.0140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7440 -5.0320 23.2610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9510 -4.8050 23.9780 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7040 -6.0070 24.0670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0620 -5.7490 24.6990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1130 -5.3780 26.0390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3440 -5.1360 26.6400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3980 -4.7810 27.9200 F 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5180 -5.2660 25.9030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6890 -5.0320 26.4890 F 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4740 -5.6360 24.5630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2400 -5.8760 23.9680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2120 -6.2800 22.5020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4120 -5.2590 21.7100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4050 -5.6510 20.2410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0250 -3.9320 21.8600 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6720 -2.8950 20.9890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4250 -1.7250 21.0220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0870 -0.6860 20.1620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0150 -0.8230 19.2880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6540 0.3210 18.3520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3830 1.1780 17.6500 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3020 -2.0180 19.3040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6400 -3.0110 20.1390 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9780 -7.0450 24.9090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 5 30 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 9 30 1 0\n 10 11 2 0\n 10 17 1 0\n 11 12 1 0\n 12 13 1 0\n 12 14 2 0\n 14 15 1 0\n 14 16 1 0\n 16 17 2 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 19 21 1 0\n 21 22 1 0\n 22 23 2 0\n 22 29 1 0\n 23 24 1 0\n 24 25 2 0\n 25 26 1 0\n 25 28 1 0\n 26 27 3 0\n 28 29 2 0\nM END\n","name":"BEN-VAN-77cef4f8-11","smiles":"C=CC(=O)N1CCOC(c2cc(F)c(F)cc2CC(C)Nc2ccc(C#N)cn2)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4049,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26128,26180]},{"id":132,"sdf_info":"BOG-INS-15b226b5-1\n RDKit 3D\n\n 27 31 0 0 1 0 0 0 0 0999 V2000\n 12.8090 7.1190 24.6840 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3570 6.0720 23.7540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2960 5.9140 22.5930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3010 4.9060 23.7060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5760 3.6350 23.2950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8220 3.6030 22.1280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1930 2.4680 21.7880 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2590 1.3500 22.5310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6040 0.1740 22.1700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7680 0.0870 20.9040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5240 -0.6440 21.1870 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8660 -0.1250 22.3960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7280 -1.0580 22.7820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2770 -1.8350 21.6200 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7210 -3.0970 21.8620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3480 -3.7740 20.9440 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5890 -3.6080 23.2870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0380 -4.4630 23.4700 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3950 -1.3600 20.2270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2000 -0.5840 19.7530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6600 -1.7910 18.9900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6100 -0.4670 20.0490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6920 -0.9680 22.9590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4440 -0.9480 24.1290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1080 0.2120 24.5110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0060 1.3440 23.7080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6730 2.5020 24.0950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 2 0\n 5 27 1 0\n 6 7 1 0\n 7 8 2 0\n 8 9 1 0\n 8 26 1 0\n 9 10 1 0\n 9 23 2 0\n 10 11 1 0\n 11 12 1 0\n 11 22 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 14 19 1 0\n 15 16 2 0\n 15 17 1 0\n 17 18 1 0\n 19 20 1 0\n 19 21 1 0\n 19 22 1 0\n 20 21 1 0\n 23 24 1 0\n 24 25 2 0\n 25 26 1 0\n 26 27 2 0\nM END\n","name":"BOG-INS-15b226b5-1","smiles":"NC1CC1c1cnc2c(CN3CCN(C(=O)CCl)C4(CC4)C3)cccc2c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4050,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26119]},{"id":133,"sdf_info":"SEA-TRI-98d2cd42-1\n RDKit 3D\n\n 32 35 0 0 0 0 0 0 0 0999 V2000\n 5.8010 -5.6310 21.7110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4770 -4.5450 21.9400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3930 -3.3780 20.9700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6110 -3.4100 20.0600 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2260 -2.2660 21.1380 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1770 -2.2480 22.2610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4040 -0.8340 22.7760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6180 0.1160 21.6740 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7900 1.4420 22.2810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2530 1.6500 22.6380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0400 0.5380 22.3620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3980 0.6090 22.6470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4040 -0.8160 22.2920 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9790 1.7480 23.1930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1680 2.8460 23.4600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7690 3.9740 24.0060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0120 5.1040 24.2970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6450 5.1090 24.0430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0610 3.9710 23.4970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7320 4.0950 23.2920 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1960 5.3270 22.8320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6880 5.2020 22.6910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1120 6.5250 22.3860 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6820 7.0600 21.1410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1140 8.4390 20.8460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6470 8.3860 20.7620 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0700 9.7020 20.4510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0740 7.8450 22.0040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6450 6.4660 22.2970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8000 2.8200 23.1930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4010 0.1810 20.8490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1070 -1.1540 20.1810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 5 32 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 31 1 0\n 9 10 1 0\n 10 11 2 0\n 10 30 1 0\n 11 12 1 0\n 12 13 1 0\n 12 14 2 0\n 14 15 1 0\n 15 16 1 0\n 15 30 2 0\n 16 17 2 0\n 17 18 1 0\n 18 19 2 0\n 19 20 1 0\n 19 30 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 1 0\n 23 29 1 0\n 24 25 1 0\n 25 26 1 0\n 26 27 1 0\n 26 28 1 0\n 28 29 1 0\n 31 32 1 0\nM END\n","name":"SEA-TRI-98d2cd42-1","smiles":"C=CC(=O)N1CCN(Cc2cc(Cl)cc3cccc(OCCN4CCN(C)CC4)c23)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4051,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26135]},{"id":134,"sdf_info":"BOG-INS-da52c1c2-1\n RDKit 3D\n\n 31 34 0 0 1 0 0 0 0 0999 V2000\n 8.1260 -1.5720 20.8440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6290 -2.6850 21.6680 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4430 -3.3460 21.3570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7080 -3.1140 20.4100 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2460 -4.4100 22.4090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0030 -4.0230 23.1970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5980 -5.1750 24.1020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8710 -6.2340 23.5710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5070 -7.2820 24.4100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8000 -8.3180 23.9130 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8580 -7.2810 25.7560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5860 -6.2090 26.2610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9270 -6.1970 27.5470 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9630 -5.1490 25.4440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4500 -4.2420 23.3110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8250 -4.9340 24.4570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0040 -4.5680 25.0970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3880 -5.2040 26.1940 F 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8090 -3.5420 24.6230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4090 -2.8690 23.4760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3360 -1.7580 23.0090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3420 -0.6680 24.0700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4130 0.3060 23.8100 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2210 1.6500 24.1560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1900 1.9980 24.6620 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3200 2.6670 23.8930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7630 4.2830 24.3880 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6840 -0.0950 23.1880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4680 -1.2430 22.2150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6470 -2.2560 22.7820 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2260 -3.2160 22.8200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 31 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 5 15 1 0\n 6 7 1 0\n 7 8 2 0\n 7 14 1 0\n 8 9 1 0\n 9 10 1 0\n 9 11 2 0\n 11 12 1 0\n 12 13 1 0\n 12 14 2 0\n 15 16 2 0\n 15 31 1 0\n 16 17 1 0\n 17 18 1 0\n 17 19 2 0\n 19 20 1 0\n 20 21 1 0\n 20 31 2 0\n 21 22 1 0\n 21 30 1 0\n 22 23 1 0\n 23 24 1 0\n 23 28 1 0\n 24 25 2 0\n 24 26 1 0\n 26 27 1 0\n 28 29 1 0\n 29 30 1 0\nM END\n","name":"BOG-INS-da52c1c2-1","smiles":"CN1C(=O)C(Cc2cc(O)cc(F)c2)c2cc(F)cc(C3CN(C(=O)CCl)CCO3)c21","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4052,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26128]},{"id":135,"sdf_info":"DAV-CRI-1c77f7a9-5\n RDKit 3D\n\n 28 31 0 0 1 0 0 0 0 0999 V2000\n 7.4070 -0.3480 19.4070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9090 0.4850 20.5770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9630 1.4820 20.3680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5070 2.2450 21.4390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9980 2.0090 22.7190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9450 1.0120 22.9280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4010 0.2490 21.8570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4360 -0.8320 22.1250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8510 -0.2990 22.2780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2060 0.9640 21.8160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4990 1.4470 21.9680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4340 0.6330 22.5970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0930 -0.6320 23.0620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7950 -1.1070 22.9020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4290 -2.4910 23.4120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0520 -2.4490 23.9250 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6840 -3.4180 24.8660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5710 -3.4260 25.3150 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6940 -4.4590 25.3190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5200 -4.7320 27.0690 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0840 -1.4310 23.4750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6950 -2.0510 23.4540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5960 -3.0340 22.2980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2490 -4.2600 22.3680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1560 -5.1570 21.3090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4020 -4.8000 20.1950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7800 -3.6140 20.1440 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8590 -2.7380 21.1570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 7 1 0\n 3 4 1 0\n 4 5 2 0\n 5 6 1 0\n 6 7 2 0\n 7 8 1 0\n 8 9 1 0\n 8 21 1 0\n 9 10 2 0\n 9 14 1 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 13 14 2 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 21 1 0\n 17 18 2 0\n 17 19 1 0\n 19 20 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 2 0\n 23 28 1 0\n 24 25 1 0\n 25 26 2 0\n 26 27 1 0\n 27 28 2 0\nM END\n","name":"DAV-CRI-1c77f7a9-5","smiles":"Cc1ccccc1C1c2ccccc2CN(C(=O)CCl)C1Cc1cccnc1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4053,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26110,26128,26136,26171,26174]},{"id":136,"sdf_info":"AGN-NEW-5f02c22c-1\n RDKit 3D\n\n 37 40 0 0 0 0 0 0 0 0999 V2000\n 6.7000 -6.7590 22.2950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1340 -5.5440 22.4570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4150 -4.3850 21.7870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5080 -4.5970 21.0310 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8120 -3.0680 22.0520 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4000 -1.7300 21.6320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9200 -1.2640 22.9750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6490 0.0660 22.8530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4660 0.3130 24.1110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3350 1.4810 23.9090 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8100 2.7450 23.9750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6410 2.8980 24.1980 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6200 3.8340 23.7870 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0840 5.1260 23.8540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5470 6.0550 24.7800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6590 5.6600 25.7380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0230 7.2880 24.8320 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0420 7.6670 24.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5340 6.7850 23.0520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4210 7.2320 22.1180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0660 5.5020 22.9850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5350 4.5110 21.9610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0930 4.1620 22.2940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5300 3.3270 21.2200 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3130 2.0990 21.0200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7060 1.2640 19.9030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3470 0.9660 20.1880 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5690 2.1410 20.3720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1260 2.9910 21.5040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7000 1.3020 23.6490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1210 0.0840 23.1270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4740 -0.1040 22.8650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9620 -1.4260 22.2950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3740 0.9230 23.1280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8920 2.1190 23.6500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5840 2.2810 23.8960 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8660 -2.4440 22.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 5 37 1 0\n 6 7 1 0\n 7 8 1 0\n 7 37 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 10 30 1 0\n 11 12 2 0\n 11 13 1 0\n 13 14 1 0\n 14 15 2 0\n 14 21 1 0\n 15 16 1 0\n 15 17 1 0\n 17 18 2 0\n 18 19 1 0\n 19 20 1 0\n 19 21 2 0\n 21 22 1 0\n 22 23 1 0\n 23 24 1 0\n 24 25 1 0\n 24 29 1 0\n 25 26 1 0\n 26 27 1 0\n 27 28 1 0\n 28 29 1 0\n 30 31 2 0\n 30 36 1 0\n 31 32 1 0\n 32 33 1 0\n 32 34 2 0\n 34 35 1 0\n 35 36 2 0\nM CHG 1 24 1\nM END\n","name":"AGN-NEW-5f02c22c-1","smiles":"C=CC(=O)N1CC(CCN(C(=O)Nc2c(C)ncc(C)c2CC[NH+]2CCOCC2)c2cc(C)ccn2)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4054,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26110,26114]},{"id":137,"sdf_info":"SAL-INS-1ea6d4ee-3\n RDKit 3D\n\n 28 30 0 0 1 0 0 0 0 0999 V2000\n 8.4260 -5.0160 27.8180 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3370 -5.0170 27.3140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1580 -5.6310 28.0520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7000 -6.2360 29.6360 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1510 -4.4510 26.0480 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8080 -4.4680 25.4460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8720 -4.5790 23.9300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8770 -3.6740 23.3480 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8520 -3.9160 21.6050 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9680 -4.7390 21.2190 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6230 -4.5660 21.2280 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9630 -2.3730 20.8030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9240 -1.4200 20.9800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7720 -0.2440 20.1900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6680 -0.2740 19.3880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0910 0.9670 18.2460 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8760 -1.7560 19.6480 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2130 -4.0320 23.8530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2920 -3.1700 23.2180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2370 -1.7710 23.8110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5680 -1.0720 23.5830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4330 -1.5280 22.5950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6500 -0.8880 22.3860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0020 0.2090 23.1660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1370 0.6660 24.1560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9200 0.0250 24.3640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0910 0.4810 25.3280 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3140 -3.8640 25.3620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 28 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 18 1 0\n 9 10 2 0\n 9 11 2 0\n 9 12 1 0\n 12 13 2 0\n 12 17 1 0\n 13 14 1 0\n 14 15 2 0\n 15 16 1 0\n 15 17 1 0\n 18 19 1 0\n 18 28 1 0\n 19 20 1 0\n 20 21 1 0\n 21 22 2 0\n 21 26 1 0\n 22 23 1 0\n 23 24 2 0\n 24 25 1 0\n 25 26 2 0\n 26 27 1 0\nM END\n","name":"SAL-INS-1ea6d4ee-3","smiles":"O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)s2)C(CCc2ccccc2O)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4055,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26128,26160,26166,26175]},{"id":138,"sdf_info":"MIH-UNI-e573136b-3\n RDKit 3D\n\n 28 31 0 0 1 0 0 0 0 0999 V2000\n 7.4980 -5.9260 27.0990 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1040 -4.9750 26.4830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6130 -4.6930 26.3930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7280 -6.2270 26.2100 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0160 -4.1260 25.8460 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4500 -4.4380 25.9620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2230 -4.0110 24.7230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8420 -2.6610 24.2760 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6740 -2.3320 23.1100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3190 -0.9390 22.6100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2830 -0.8290 21.6890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9230 0.4240 21.2030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5900 1.5670 21.6300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6270 1.4640 22.5520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2830 2.6170 22.9710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3180 2.5110 23.8930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7010 1.2710 24.3950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0260 0.1370 23.9560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9850 0.2090 23.0360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4250 -2.7080 23.8830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5340 -2.9590 25.0890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1110 -3.1380 24.5850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1090 -4.0980 23.4050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4260 -5.4380 23.5970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4230 -6.3120 22.5150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0980 -5.8180 21.2560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7960 -4.5220 21.0890 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7940 -3.6660 22.1210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 21 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 20 1 0\n 9 10 1 0\n 10 11 2 0\n 10 19 1 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 14 15 1 0\n 14 19 2 0\n 15 16 2 0\n 16 17 1 0\n 17 18 2 0\n 18 19 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 2 0\n 23 28 1 0\n 24 25 1 0\n 25 26 2 0\n 26 27 1 0\n 27 28 2 0\nM CHG 1 8 1\nM END\n","name":"MIH-UNI-e573136b-3","smiles":"O=C(CCl)N1CC[NH+](Cc2cccc3ccccc23)CC1Cc1cccnc1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4056,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26090,26091,26092,26116,26135,26137,26149]},{"id":139,"sdf_info":"DAV-CRI-1c77f7a9-4\n RDKit 3D\n\n 28 31 0 0 1 0 0 0 0 0999 V2000\n 7.4540 -3.3170 25.5800 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5930 -3.4160 25.2160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5200 -4.4180 25.8840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7670 -5.0160 27.3820 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0680 -2.6080 24.1770 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4730 -2.7770 23.7750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9380 -1.4950 23.1030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2440 -1.0530 23.2870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6750 0.1180 22.6730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8250 0.8680 21.8690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5230 0.4180 21.6940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0760 -0.7510 22.3040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6510 -1.2450 22.1260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6890 -0.1760 21.6340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1280 0.7210 22.5370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2500 1.6940 22.0700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9310 1.7760 20.7180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5030 0.8690 19.8320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0990 0.9670 18.1010 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3830 -0.1110 20.2790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1830 -1.6300 23.5180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7700 -2.1930 23.4850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6440 -3.1800 22.3360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3800 -4.3600 22.3470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2620 -5.2600 21.2940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4000 -4.9540 20.2450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6990 -3.8120 20.2500 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8010 -2.9320 21.2580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 21 1 0\n 6 7 1 0\n 7 8 1 0\n 7 12 2 0\n 8 9 2 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 21 1 0\n 14 15 2 0\n 14 20 1 0\n 15 16 1 0\n 16 17 2 0\n 17 18 1 0\n 18 19 1 0\n 18 20 2 0\n 21 22 1 0\n 22 23 1 0\n 23 24 2 0\n 23 28 1 0\n 24 25 1 0\n 25 26 2 0\n 26 27 1 0\n 27 28 2 0\nM END\n","name":"DAV-CRI-1c77f7a9-4","smiles":"O=C(CCl)N1Cc2ccccc2C(c2cccc(Cl)c2)C1Cc1cccnc1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4057,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26110,26128,26136,26171,26174]},{"id":140,"sdf_info":"SAL-INS-1c7a5a55-3\n RDKit 3D\n\n 26 28 0 0 1 0 0 0 0 0999 V2000\n 11.8530 4.5010 24.6950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1710 3.1430 24.6890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6630 3.3340 24.6930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5670 2.4000 23.4840 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2820 3.0880 22.3990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2710 1.0680 23.3720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8590 0.2640 24.0400 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2490 0.6300 22.4490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5540 1.5760 21.7070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5640 1.1200 20.8480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2920 -0.2380 20.7440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0050 -1.1600 21.4960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0050 -0.7320 22.3560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7110 -2.6450 21.4130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2530 -2.7570 21.2910 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6570 -3.9350 21.7570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4680 -4.0760 21.6810 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5160 -5.0340 22.3610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6330 -6.5790 22.2970 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4180 -1.6930 20.7180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2100 -0.7600 19.8220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2290 0.3020 19.3470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7530 0.4430 18.0740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9130 1.5210 18.0950 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8720 2.0220 19.3670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6680 1.2820 20.1080 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 1 0\n 4 5 1 0\n 4 6 1 0\n 6 7 2 0\n 6 8 1 0\n 8 9 2 0\n 8 13 1 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 11 21 1 0\n 12 13 2 0\n 12 14 1 0\n 14 15 1 0\n 15 16 1 0\n 15 20 1 0\n 16 17 2 0\n 16 18 1 0\n 18 19 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 2 0\n 22 26 1 0\n 23 24 1 0\n 24 25 1 0\n 25 26 2 0\nM END\n","name":"SAL-INS-1c7a5a55-3","smiles":"CC(C)N(C)C(=O)c1ccc2c(c1)CN(C(=O)CCl)CC2c1c[nH]cn1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4058,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26123,26167,26172,26174,26179]},{"id":141,"sdf_info":"DAR-DIA-caba39e3-6\n RDKit 3D\n\n 30 33 0 0 1 0 0 0 0 0999 V2000\n 6.3620 -2.5760 21.9200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9320 -2.7330 20.4710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5020 -3.7840 20.0830 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0370 -1.6750 19.6070 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5640 -0.3880 20.0820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0270 -0.5480 20.4610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5150 0.7180 21.1470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8070 1.8780 21.2630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5840 2.7720 21.9410 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7750 2.1780 22.2500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8670 2.7080 22.9300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8580 4.1360 23.4560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0660 4.0410 24.9560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1110 5.4200 25.4530 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0390 6.0460 26.1010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0140 5.4480 26.2810 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1730 7.4840 26.5760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7810 7.7210 27.3020 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4000 6.0720 25.1900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7370 5.8270 23.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8100 6.5330 23.2050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2000 6.3650 21.8810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5050 5.4760 21.0670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4280 4.7670 21.5890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0360 4.9310 22.9130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9970 1.9250 23.1380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0320 0.6160 22.6680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1250 -0.1120 22.8770 F 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9170 0.1220 21.9930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7720 0.8850 21.7710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 30 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 10 30 2 0\n 11 12 1 0\n 11 26 2 0\n 12 13 1 0\n 12 25 1 0\n 13 14 1 0\n 14 15 1 0\n 14 19 1 0\n 15 16 2 0\n 15 17 1 0\n 17 18 1 0\n 19 20 1 0\n 20 21 2 0\n 20 25 1 0\n 21 22 1 0\n 22 23 2 0\n 23 24 1 0\n 24 25 2 0\n 26 27 1 0\n 27 28 1 0\n 27 29 2 0\n 29 30 1 0\nM END\n","name":"DAR-DIA-caba39e3-6","smiles":"CC(=O)NCCc1c[nH]c2c(C3CN(C(=O)CCl)Cc4ccccc43)cc(F)cc12","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4059,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26097,26098,26135,26159,26174]},{"id":142,"sdf_info":"JOH-CHE-3504ac3d-3\n RDKit 3D\n\n 25 27 0 0 1 0 0 0 0 0999 V2000\n 12.6870 0.3710 23.5190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3210 -0.4500 22.5790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3230 -1.4320 21.9960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8910 -0.4260 22.0640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2460 -1.7820 22.2960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2010 -2.0730 23.7880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4020 -3.3430 24.0320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6380 -4.2140 25.0520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7240 -5.2170 24.9290 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9620 -4.9240 23.8390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3170 -3.7800 23.2340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6280 -3.3310 22.0980 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3210 -3.7420 21.7970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7330 -3.3040 20.8220 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6610 -4.7340 22.7400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1690 -4.0330 23.9920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0530 -5.0200 25.1440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8100 -4.5380 26.3710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7380 -5.5980 27.4590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7030 -5.2410 28.5780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4390 -6.1350 29.7790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2460 -7.4800 29.6020 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3970 -5.6430 30.9270 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8280 -6.4940 24.4330 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7970 -5.6340 23.1820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 11 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 2 0\n 10 25 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 2 0\n 13 15 1 0\n 15 16 1 0\n 15 25 1 0\n 16 17 1 0\n 17 18 1 0\n 17 24 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 21 22 1 0\n 21 23 2 0\n 24 25 1 0\nM END\n","name":"JOH-CHE-3504ac3d-3","smiles":"C=C(C)CCCc1c[nH]c2c1NC(=O)C1CC(CCCC(=N)N)SC21","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4060,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26090,26091,26143]},{"id":143,"sdf_info":"DAV-CRI-f9b12666-2\n RDKit 3D\n\n 41 44 0 0 1 0 0 0 0 0999 V2000\n 6.2500 0.9840 20.0820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0480 0.9070 19.1550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5000 0.5940 17.7910 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3470 2.1990 19.1530 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1590 2.1120 20.0160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9660 2.7200 19.2970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7240 2.5710 20.1610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0290 3.6830 20.5590 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3530 1.4800 20.4960 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4140 2.8730 21.3070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6490 2.7700 22.2250 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5180 3.6760 21.4220 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7650 4.4110 22.6720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9190 3.4590 23.8480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2350 2.7010 23.7600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4090 3.6690 23.7780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6770 2.8510 23.6080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7840 1.5770 23.3080 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0640 1.0770 23.2190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5820 -0.1810 22.9300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7040 -1.2980 22.6420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8720 -1.2470 21.5280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0270 -2.3130 21.2410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0250 -3.4220 22.0800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9720 -4.7630 21.7330 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6520 -5.5740 23.1100 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7410 -4.2730 21.1680 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6130 -5.6460 20.7940 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8540 -3.4780 23.1960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6990 -2.4100 23.4790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9520 -0.4200 22.9040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8620 0.6000 23.1680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4160 1.8760 23.4600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0400 2.0190 23.4630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2440 3.4800 23.7940 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3360 4.6920 22.6520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9740 5.2220 22.4560 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8090 6.5510 22.0490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7070 6.9960 21.8870 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0260 7.4300 21.8120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1500 7.2700 23.1830 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 5 10 1 0\n 6 7 1 0\n 7 8 1 0\n 7 9 2 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 37 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 36 1 0\n 17 18 2 0\n 17 35 1 0\n 18 19 1 0\n 19 20 2 0\n 19 34 1 0\n 20 21 1 0\n 20 31 1 0\n 21 22 2 0\n 21 30 1 0\n 22 23 1 0\n 23 24 2 0\n 24 25 1 0\n 24 29 1 0\n 25 26 1 0\n 25 27 2 0\n 25 28 2 0\n 29 30 2 0\n 31 32 2 0\n 32 33 1 0\n 33 34 2 0\n 34 35 1 0\n 36 37 1 0\n 37 38 1 0\n 38 39 2 0\n 38 40 1 0\n 40 41 1 0\nM END\n","name":"DAV-CRI-f9b12666-2","smiles":"CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3c(-c4ccc(S(N)(=O)=O)cc4)cccc3s2)CN1C(=O)CCl","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4061,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26093,26125,26142]},{"id":144,"sdf_info":"BOG-INS-01af3fef-1\n RDKit 3D\n\n 33 37 0 0 1 0 0 0 0 0999 V2000\n 13.0800 6.3200 23.5920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5940 4.9260 23.9550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3060 4.1860 22.6580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6890 2.8780 22.9270 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4960 2.1200 21.6830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2540 0.6560 22.0130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3200 -0.0730 22.5280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1550 -1.4170 22.8470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9220 -2.0320 22.6520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8640 -1.2900 22.1370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6310 -1.9060 21.9440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5720 -1.1660 21.4290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2310 -1.8500 21.2220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1500 -2.4790 19.8610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4030 -3.3340 21.0690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2000 -4.0780 21.4710 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7610 0.1780 21.1170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6940 0.9180 20.6000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2160 2.0970 21.3410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7200 2.3040 21.1530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3260 2.1670 19.7420 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8680 2.3490 19.6860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6000 0.7920 19.2960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0880 0.4770 19.3330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9640 0.7370 21.3180 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0120 0.0560 21.8120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3540 3.1240 23.4960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4350 3.8340 24.8390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3910 4.9530 24.8030 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1360 6.0690 25.6090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1570 6.0980 26.3020 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1000 7.2450 25.6050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7020 7.5240 27.2560 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 29 1 0\n 3 4 1 0\n 4 5 1 0\n 4 27 1 0\n 5 6 1 0\n 6 7 2 0\n 6 26 1 0\n 7 8 1 0\n 8 9 2 0\n 9 10 1 0\n 10 11 1 0\n 10 26 2 0\n 11 12 2 0\n 12 13 1 0\n 12 17 1 0\n 13 14 1 0\n 13 15 1 0\n 14 15 1 0\n 15 16 1 0\n 17 18 1 0\n 17 25 2 0\n 18 19 1 0\n 18 24 1 0\n 19 20 1 0\n 20 21 1 0\n 21 22 1 0\n 21 23 1 0\n 23 24 1 0\n 25 26 1 0\n 27 28 1 0\n 28 29 1 0\n 29 30 1 0\n 30 31 2 0\n 30 32 1 0\n 32 33 1 0\nM END\n","name":"BOG-INS-01af3fef-1","smiles":"CC1CN(Cc2cccc3cc(C4CC4N)c(N4CCN(C)CC4)nc23)CCN1C(=O)CCl","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4062,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26119]},{"id":145,"sdf_info":"NEH-REV-107bcf72-1\n RDKit 3D\n\n 24 26 0 0 0 0 0 0 0 0999 V2000\n 6.1910 0.6910 18.6160 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0440 -0.0050 19.5900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6310 -1.1800 20.2160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4140 -1.8690 21.1440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6610 -1.3480 21.4480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0420 -0.1690 20.8050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2600 0.4640 19.9160 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4460 -2.0460 22.3820 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9130 -2.0330 22.2830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4580 -0.8090 23.0010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6130 -0.0800 23.8310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1090 1.0400 24.4890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2940 1.7520 25.2950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4310 1.4410 24.3290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2660 0.7030 23.4960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7830 -0.4200 22.8320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6000 -1.1300 22.0250 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8590 -2.8170 23.4920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4870 -3.3900 23.1590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0360 -3.0560 21.7960 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2000 -3.9840 21.1640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7980 -3.7710 20.0530 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8020 -5.2620 21.8840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2630 -6.1950 22.2890 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 7 1 0\n 3 4 1 0\n 4 5 2 0\n 4 20 1 0\n 5 6 1 0\n 5 8 1 0\n 6 7 2 0\n 8 9 1 0\n 8 18 1 0\n 9 10 1 0\n 10 11 2 0\n 10 16 1 0\n 11 12 1 0\n 12 13 1 0\n 12 14 2 0\n 14 15 1 0\n 15 16 2 0\n 16 17 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 21 22 2 0\n 21 23 1 0\n 23 24 1 0\nM CHG 1 1 1\nM END\n","name":"NEH-REV-107bcf72-1","smiles":"[NH3+]c1cc2c(cn1)N(Cc1cc(O)ccc1O)CCN2C(=O)CCl","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4063,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26130,26174]},{"id":146,"sdf_info":"MAK-UNK-af83ef51-24\n RDKit 3D\n\n 30 32 0 0 1 0 0 0 0 0999 V2000\n 13.6520 -1.1050 22.2930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4470 -0.2530 22.6530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8990 1.0890 23.2050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6800 1.9280 23.5500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1150 3.2760 24.0960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9290 4.1020 24.3680 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0540 5.3860 23.6640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9600 5.5210 22.6920 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8870 6.3780 22.9610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8960 6.5120 21.9930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8220 7.3610 22.2450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7500 8.0580 23.4460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5720 8.9830 23.7110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6890 9.6770 23.9100 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7730 7.8800 24.3720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8010 7.0580 24.1140 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8040 1.1920 24.5520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3290 -0.1430 23.9970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4220 0.0360 22.7880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4220 -1.0400 22.7620 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4950 -0.7390 21.6580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4320 -1.8160 21.5000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0170 -3.1650 21.5590 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4280 -4.1810 20.7990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4680 -3.9430 20.1190 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0040 -5.5880 20.8340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4250 -6.4290 22.2920 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2010 -3.4810 22.3740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1440 -2.2920 22.4810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5630 -0.9680 23.6630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 30 1 0\n 3 4 1 0\n 4 5 1 0\n 4 17 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 2 0\n 9 16 1 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 12 15 1 0\n 13 14 3 0\n 15 16 2 0\n 17 18 1 0\n 18 19 1 0\n 18 30 1 0\n 19 20 1 0\n 20 21 1 0\n 20 29 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 1 0\n 23 28 1 0\n 24 25 2 0\n 24 26 1 0\n 26 27 1 0\n 28 29 1 0\nM CHG 1 20 1\nM END\n","name":"MAK-UNK-af83ef51-24","smiles":"CC1CC(CNCNc2ccc(C#N)cn2)CC(C[NH+]2CCN(C(=O)CCl)CC2)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4064,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26090,26091,26093,26097,26098,26103,26119]},{"id":147,"sdf_info":"MAK-UNK-176ca439-6\n RDKit 3D\n\n 34 37 0 0 1 0 0 0 0 0999 V2000\n 10.0880 2.6440 22.9950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3260 3.2320 23.6520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3830 3.5000 22.5930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5190 4.0990 23.1980 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9610 4.5350 24.3450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9930 5.2270 23.5710 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3550 6.2990 24.0900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6080 6.8530 25.3090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7530 7.9050 25.4520 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9660 8.0230 24.3410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9620 8.9430 24.0590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2700 8.8710 22.8540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5970 7.8700 21.9450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9320 7.8010 20.7950 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6090 6.9680 22.2610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3160 7.0220 23.4600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8730 2.2490 24.6750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8620 0.8480 24.0870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7490 0.5180 23.0680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7250 -0.7690 22.5420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8290 -1.7200 23.0210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9500 -1.3700 24.0400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9680 -2.4010 24.5700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4440 -3.1990 23.4520 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5450 -4.2120 24.0300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8990 -5.0760 22.9580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3910 -4.2620 21.8420 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2450 -4.6980 21.1660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8070 -4.0550 20.2530 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5560 -5.9850 21.5900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4030 -5.6370 22.9010 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0310 -3.0060 21.4210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6750 -2.2810 22.5940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9580 -0.0880 24.5800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 5 1 0\n 2 17 1 0\n 3 4 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 16 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 10 16 2 0\n 11 12 2 0\n 12 13 1 0\n 13 14 1 0\n 13 15 2 0\n 15 16 1 0\n 17 18 1 0\n 18 19 2 0\n 18 34 1 0\n 19 20 1 0\n 20 21 2 0\n 21 22 1 0\n 22 23 1 0\n 22 34 2 0\n 23 24 1 0\n 24 25 1 0\n 24 33 1 0\n 25 26 1 0\n 26 27 1 0\n 27 28 1 0\n 27 32 1 0\n 28 29 2 0\n 28 30 1 0\n 30 31 1 0\n 32 33 1 0\nM CHG 1 24 1\nM END\n","name":"MAK-UNK-176ca439-6","smiles":"CC(CO)(COc1c[nH]c2ccc(F)cc12)Cc1cccc(C[NH+]2CCN(C(=O)CCl)CC2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4038,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26119]},{"id":148,"sdf_info":"SEA-TRI-078a8df3-1\n RDKit 3D\n\n 30 33 0 0 1 0 0 0 0 0999 V2000\n 13.8820 -1.3720 21.8730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7220 -0.7990 21.9950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4030 0.0130 23.2400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2700 0.2620 24.0320 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0990 0.4710 23.4620 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0330 0.1700 22.4950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0450 1.3210 22.3090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1300 1.3140 21.2560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0910 0.2970 20.3690 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9170 0.0660 19.6050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8200 -0.4700 20.5100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1400 -1.8520 20.9030 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2050 -2.3670 21.9150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5740 -3.7900 22.3030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5860 -4.6280 21.1560 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4960 -4.1690 20.1670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1420 -2.7530 19.7410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2210 2.3520 21.0750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2230 3.4230 21.9620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1250 3.4560 23.0180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0260 2.4080 23.1790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9750 2.5170 24.3680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0350 3.5500 24.0200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9520 3.2890 23.0070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9150 4.2460 22.7020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9680 5.4510 23.3940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0410 5.6920 24.4040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1020 7.2310 25.2960 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0700 4.7490 24.7250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7900 1.2640 24.6640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 5 30 1 0\n 6 7 1 0\n 7 8 1 0\n 7 21 2 0\n 8 9 1 0\n 8 18 2 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 12 17 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 18 19 1 0\n 19 20 2 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 22 30 1 0\n 23 24 2 0\n 23 29 1 0\n 24 25 1 0\n 25 26 2 0\n 26 27 1 0\n 27 28 1 0\n 27 29 2 0\nM END\n","name":"SEA-TRI-078a8df3-1","smiles":"C=CC(=O)N1Cc2c(OCCN3CCOCC3)cccc2C(c2cccc(Cl)c2)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4065,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26105,26110]},{"id":149,"sdf_info":"STU-CHA-0be58c98-1\n RDKit 3D\n\n 22 23 0 0 1 0 0 0 0 0999 V2000\n 13.7970 -1.4320 21.3730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9960 -0.8010 22.5000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4360 0.3840 23.0810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6910 0.9470 24.1120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5220 0.3410 24.5620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1010 -0.8440 23.9680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8250 -1.5130 24.4530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3970 -2.5210 23.4720 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4620 -1.8580 22.5480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9660 -2.8040 21.4640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5750 -4.1080 22.0240 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5270 -4.8130 21.4200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9680 -4.3530 20.4620 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0960 -6.1600 21.9780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7020 -5.9350 23.0610 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2410 -4.6970 23.1970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7100 -3.6230 24.1660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6150 -4.2870 25.1920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8170 -5.3090 25.9850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4070 -6.4800 26.3820 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6700 -5.0910 26.2620 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8310 -1.4240 22.9360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 22 1 0\n 3 4 1 0\n 4 5 2 0\n 5 6 1 0\n 6 7 1 0\n 6 22 2 0\n 7 8 1 0\n 8 9 1 0\n 8 17 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 11 16 1 0\n 12 13 2 0\n 12 14 1 0\n 14 15 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 19 21 2 0\nM END\n","name":"STU-CHA-0be58c98-1","smiles":"Cc1cccc(CN2CCN(C(=O)CCl)CC2CC(N)=O)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4066,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26119]},{"id":150,"sdf_info":"JUA-UNI-bc099708-5\n RDKit 3D\n\n 30 32 0 0 1 0 0 0 0 0999 V2000\n 1.5380 3.6230 20.4620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1220 2.9320 19.5280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4000 2.1690 19.8350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8840 2.2250 20.9320 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0000 1.4160 18.8600 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1770 0.7140 19.1420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2540 -0.0710 20.2880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4320 -0.7620 20.5520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5160 -1.5810 21.7460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4750 -2.2790 21.9280 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5010 -1.5580 22.6650 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5860 -2.3880 23.8750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9370 -3.7380 23.6110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8520 -4.5220 24.9100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9230 -5.7110 24.7240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0560 -5.7450 23.6370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2070 -6.8340 23.4710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2300 -7.8800 24.3880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1010 -7.8360 25.4700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9540 -6.7510 25.6470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7720 -4.5130 22.6050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6970 -5.4340 23.0860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4650 -6.1470 22.1730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3000 -5.9320 20.8090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3590 -4.9970 20.3890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6270 -4.3180 21.2850 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5200 -0.6760 19.6890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4400 0.1100 18.5440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2630 0.8020 18.2790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1740 1.5680 17.1700 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 6 7 2 0\n 6 29 1 0\n 7 8 1 0\n 8 9 1 0\n 8 27 2 0\n 9 10 2 0\n 9 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 21 1 0\n 14 15 1 0\n 15 16 2 0\n 15 20 1 0\n 16 17 1 0\n 17 18 2 0\n 18 19 1 0\n 19 20 2 0\n 21 22 2 0\n 21 26 1 0\n 22 23 1 0\n 23 24 2 0\n 24 25 1 0\n 25 26 2 0\n 27 28 1 0\n 28 29 2 0\n 29 30 1 0\nM END\n","name":"JUA-UNI-bc099708-5","smiles":"C=CC(=O)Nc1cc(C(=O)NCC(Cc2ccccc2)c2ccccn2)ccc1O","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4067,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26170]},{"id":151,"sdf_info":"MAK-UNK-e4a48a85-8\n RDKit 3D\n\n 31 34 0 0 0 0 0 0 0 0999 V2000\n 10.1990 2.6110 23.6000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1820 3.1250 24.0580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3490 2.4140 24.1490 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3960 1.0870 23.7070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4300 0.6820 22.8700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4670 -0.6390 22.4380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4910 -1.5500 22.8290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4660 -1.1220 23.6660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3900 -2.1030 24.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6970 -2.6320 22.9210 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6370 -3.5300 23.4090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8140 -4.1080 22.2680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4420 -3.0720 21.2920 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2190 -3.1940 20.6220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5010 -4.1280 20.8510 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8000 -2.1440 19.6070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8010 -0.5390 20.3780 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2980 -1.9110 21.0020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0960 -1.4820 22.2250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4080 0.1940 24.1110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1330 4.5020 24.5160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0310 5.2900 24.6430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2680 6.5590 25.1010 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5220 6.8460 25.3560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0940 8.1560 25.8710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5910 7.9660 27.2950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1010 7.0080 28.2230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6870 7.0080 29.4520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8610 8.2420 29.3680 S 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5980 8.7560 27.7670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4500 5.4610 25.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 21 1 0\n 3 4 1 0\n 4 5 2 0\n 4 20 1 0\n 5 6 1 0\n 6 7 2 0\n 7 8 1 0\n 8 9 1 0\n 8 20 2 0\n 9 10 1 0\n 10 11 1 0\n 10 19 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 18 1 0\n 14 15 2 0\n 14 16 1 0\n 16 17 1 0\n 18 19 1 0\n 21 22 2 0\n 21 31 1 0\n 22 23 1 0\n 23 24 2 0\n 24 25 1 0\n 24 31 1 0\n 25 26 1 0\n 26 27 1 0\n 26 30 2 0\n 27 28 2 0\n 28 29 1 0\n 29 30 1 0\nM CHG 1 10 1\nM END\n","name":"MAK-UNK-e4a48a85-8","smiles":"O=C(Nc1cccc(C[NH+]2CCN(C(=O)CCl)CC2)c1)c1cnc(Cc2ccsc2)s1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4068,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26103,26119]},{"id":152,"sdf_info":"MAK-UNK-af83ef51-29\n RDKit 3D\n\n 30 33 0 0 1 0 0 0 0 0999 V2000\n 5.1910 -6.5520 24.0580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7860 -7.0580 22.7540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5020 -6.0970 21.6800 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2020 -4.8860 21.6200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3810 -4.7700 22.3500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0890 -3.5730 22.3000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6140 -2.5160 21.5300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3520 -1.2670 21.4780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8840 -0.0980 20.9540 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8280 0.8060 21.0840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9060 0.2250 21.6910 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1380 0.7110 22.0550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5110 2.1610 21.7950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6950 2.8580 23.0770 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3920 4.1210 22.7840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6000 4.9580 24.0370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3770 5.0210 24.8530 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1230 6.1860 25.5860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1340 6.2670 26.2610 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1000 7.3490 25.5280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7000 7.7030 27.1660 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4080 3.9140 24.9170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3510 3.1410 23.6080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0660 -0.0970 22.6640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4360 0.4150 23.0770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7280 -1.4540 22.9120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5360 -1.8960 22.5510 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6200 -1.0750 21.9440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4290 -2.6960 20.8240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7590 -3.8570 20.8820 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 2 0\n 4 30 1 0\n 5 6 1 0\n 6 7 2 0\n 7 8 1 0\n 7 29 1 0\n 8 9 1 0\n 8 28 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 1 0\n 11 28 2 0\n 12 13 1 0\n 12 24 2 0\n 13 14 1 0\n 14 15 1 0\n 14 23 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 17 22 1 0\n 18 19 2 0\n 18 20 1 0\n 20 21 1 0\n 22 23 1 0\n 24 25 1 0\n 24 26 1 0\n 26 27 2 0\n 27 28 1 0\n 29 30 2 0\nM CHG 2 11 1 14 1\nM END\n","name":"MAK-UNK-af83ef51-29","smiles":"CCNc1ccc(C2N=C[n+]3c2ncc(C)c3C[NH+]2CCN(C(=O)CCl)CC2)cn1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4069,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26090,26091,26093,26097,26098,26103,26119]},{"id":153,"sdf_info":"PAU-WEI-b9b69149-1\n RDKit 3D\n\n 26 28 0 0 1 0 0 0 0 0999 V2000\n 5.3390 -4.5130 21.3550 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0970 -3.6410 21.0310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8020 -2.7930 19.8050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8040 -1.0720 20.2590 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2530 -3.4050 21.7820 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5190 -4.2380 22.9660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2580 -3.4570 24.0430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3720 -2.6780 23.4800 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9840 -1.9440 24.5940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9530 -1.0180 25.2180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8790 -1.2770 26.7140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3740 -2.6900 26.9600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2570 -3.7620 26.8700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7910 -5.0540 27.0940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4520 -5.2660 27.4070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5800 -4.1870 27.4940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0330 -2.8910 27.2720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1550 -1.1230 24.0780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4820 0.0820 24.6910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5560 0.8210 24.2060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3000 0.3680 23.1200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9560 -0.8390 22.5210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9010 -1.4250 21.1320 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8850 -1.5930 22.9910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8360 -1.6720 22.5500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1520 -2.3220 21.3560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 26 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 25 1 0\n 9 10 1 0\n 9 18 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 2 0\n 12 17 1 0\n 13 14 1 0\n 14 15 2 0\n 15 16 1 0\n 16 17 2 0\n 18 19 2 0\n 18 24 1 0\n 19 20 1 0\n 20 21 2 0\n 21 22 1 0\n 22 23 1 0\n 22 24 2 0\n 25 26 1 0\nM END\n","name":"PAU-WEI-b9b69149-1","smiles":"O=C(CCl)N1CCN(C(CCc2ccccc2)c2cccc(Cl)c2)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4070,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26098,26130,26169,26172]},{"id":154,"sdf_info":"INS-INS-9a4863b0-1\n RDKit 3D\n\n 44 48 0 0 1 0 0 0 0 0999 V2000\n 7.5370 5.6040 24.3080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2840 6.0810 23.0730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4430 5.2080 22.8340 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3630 5.0040 23.8290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2230 5.5370 24.8950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5610 4.1020 23.5820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2210 2.9080 22.7190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1520 1.6260 23.5350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9120 1.5640 24.6970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8940 0.4200 25.4870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0990 -0.6480 25.0870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3290 -0.6040 23.9270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3610 0.5460 23.1460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5150 0.5670 21.8810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2380 -0.1320 22.0800 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1590 0.2200 21.2600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 -0.3300 21.3920 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3280 1.3000 20.2030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7480 0.6900 18.6340 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1120 -1.1720 23.1140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1700 -2.2440 22.5890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0860 -2.6350 23.3680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2320 -3.6170 22.8770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1370 -4.0180 23.6530 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5240 -5.2180 23.4040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4540 -5.6110 24.1620 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9250 -5.9250 22.5200 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4760 -4.1550 21.6730 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5250 -3.7680 20.9330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3580 -2.8220 21.3930 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4520 -1.7720 23.5000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1860 -2.7790 24.6070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4090 -4.1320 24.3750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1630 -5.0510 25.3910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6980 -4.6140 26.6270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4790 -3.2600 26.8470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7210 -2.3310 25.8390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5930 3.1050 22.1110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4200 4.5720 22.4290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5530 5.1470 22.8210 F 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7820 5.2660 21.4890 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3570 6.0330 21.8700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5860 4.9230 21.6430 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3000 6.9670 21.1180 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 42 1 0\n 3 4 1 0\n 4 5 2 0\n 4 6 1 0\n 6 7 1 0\n 6 39 1 0\n 7 8 1 0\n 7 38 1 0\n 8 9 2 0\n 8 13 1 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 2 0\n 12 31 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 15 20 1 0\n 16 17 2 0\n 16 18 1 0\n 18 19 1 0\n 20 21 1 0\n 20 31 1 0\n 21 22 2 0\n 21 30 1 0\n 22 23 1 0\n 23 24 1 0\n 23 28 2 0\n 24 25 1 0\n 25 26 1 0\n 25 27 2 0\n 28 29 1 0\n 29 30 2 0\n 31 32 1 0\n 32 33 2 0\n 32 37 1 0\n 33 34 1 0\n 34 35 2 0\n 35 36 1 0\n 36 37 2 0\n 38 39 1 0\n 39 40 1 0\n 39 41 1 0\n 42 43 1 0\n 42 44 2 0\nM END\n","name":"INS-INS-9a4863b0-1","smiles":"CC(NC(=O)C1C(c2cccc3c2CN(C(=O)CCl)C(c2cc(NC(N)=O)ncn2)C3c2ccccc2)CC1(F)F)C(N)=O","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4024,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26174]},{"id":155,"sdf_info":"BEN-VAN-ed886787-12\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 10.0010 -4.3380 25.5630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6840 -5.1120 26.5590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3700 -4.9040 27.2940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7500 -3.8890 27.1400 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8930 -5.8770 28.1330 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7080 -5.6900 28.7950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7020 -5.1760 29.8800 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4020 -6.1340 28.1570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6670 -6.6500 26.8070 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0040 -6.0990 25.7040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8100 -5.4130 25.8960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1610 -4.8700 24.7920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8560 -4.1180 24.9910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7850 -4.7120 24.0910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6860 -5.0050 23.5110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8810 -5.6960 23.3470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4660 -5.8520 21.9520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1080 -4.5420 21.5230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5430 -3.7480 20.5980 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0970 -2.5880 20.2070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5000 -1.7670 19.2420 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1660 -0.5270 18.8180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2160 0.6460 19.0010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3010 -2.1740 20.7680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9090 -2.9760 21.7290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3130 -4.1730 22.1150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9000 -4.9340 23.0330 F 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5510 -6.2490 24.4340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 6 7 2 0\n 6 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 2 0\n 10 28 1 0\n 11 12 1 0\n 12 13 1 0\n 12 15 2 0\n 13 14 1 0\n 15 16 1 0\n 16 17 1 0\n 16 28 2 0\n 17 18 1 0\n 18 19 2 0\n 18 26 1 0\n 19 20 1 0\n 20 21 1 0\n 20 24 2 0\n 21 22 1 0\n 22 23 1 0\n 24 25 1 0\n 25 26 2 0\n 26 27 1 0\nM END\n","name":"BEN-VAN-ed886787-12","smiles":"C=CC(=O)NC(=O)CNc1cc(CC)cc(Cc2nc(NCC)ccc2F)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4071,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26098,26110]},{"id":156,"sdf_info":"JAR-IMP-ed466bb3-2\n RDKit 3D\n\n 33 37 0 0 1 0 0 0 0 0999 V2000\n 5.7830 2.7820 21.0960 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1800 1.6740 20.8630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3670 0.7460 19.9760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1030 0.6760 18.3570 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3920 1.2360 21.4100 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9040 -0.1160 21.1440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6410 -0.5680 22.3960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8920 0.2620 22.2320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9690 -0.4880 22.2880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5880 -1.8720 22.4920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2750 -1.9390 22.5510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5040 -3.2340 22.7590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0200 -2.9150 22.6330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3080 -4.1810 22.8490 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7650 -4.9860 21.8410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8560 -4.6520 20.6920 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0580 -6.2830 22.2010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6250 -5.9220 23.1930 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2520 -4.4950 24.2800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6730 -4.4370 24.8220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9110 -4.9930 26.0800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1860 -4.9320 26.6350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2370 -4.3260 25.9530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0010 -3.7810 24.6960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7280 -3.8390 24.1350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6640 1.7520 22.0060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6440 2.6200 22.7800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2380 3.2360 23.9590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1370 4.0300 24.6630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4330 4.2010 24.1880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8290 3.5800 23.0100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9380 2.7850 22.2960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2080 2.1010 22.2700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 33 1 0\n 6 7 1 0\n 7 8 1 0\n 7 11 1 0\n 8 9 2 0\n 8 26 1 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 12 25 1 0\n 13 14 1 0\n 14 15 1 0\n 14 19 1 0\n 15 16 2 0\n 15 17 1 0\n 17 18 1 0\n 19 20 1 0\n 20 21 2 0\n 20 25 1 0\n 21 22 1 0\n 22 23 2 0\n 23 24 1 0\n 24 25 2 0\n 26 27 1 0\n 26 33 1 0\n 27 28 2 0\n 27 32 1 0\n 28 29 1 0\n 29 30 2 0\n 30 31 1 0\n 31 32 2 0\nM END\n","name":"JAR-IMP-ed466bb3-2","smiles":"O=C(CCl)N1CC2C(=CC=C2C2CN(C(=O)CCl)Cc3ccccc32)C(c2ccccc2)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4072,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26090]},{"id":157,"sdf_info":"BEN-VAN-ed886787-4\n RDKit 3D\n\n 27 28 0 0 0 0 0 0 0 0999 V2000\n 8.5040 -2.4130 26.4220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8880 -3.6530 26.4860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1160 -4.6440 27.3420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4990 -5.7770 27.4400 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9840 -4.2450 28.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2880 -5.1380 28.7720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5500 -5.2560 29.9370 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1850 -5.9800 28.1520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6110 -6.4450 26.8240 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9240 -6.0210 25.6810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6660 -5.4430 25.8130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9960 -5.0270 24.6680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7920 -4.4730 24.7810 F 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5630 -5.1790 23.4070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8220 -5.7600 23.3020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4520 -5.9320 21.9300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 -4.6250 21.5020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5330 -3.8220 20.5850 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0930 -2.6640 20.1950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4940 -1.8350 19.2390 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1590 -0.5900 18.8260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2030 0.5780 19.0070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3040 -2.2630 20.7490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9130 -3.0740 21.7010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3120 -4.2680 22.0860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9000 -5.0380 22.9960 F 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5140 -6.1850 24.4320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 6 7 2 0\n 6 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 2 0\n 10 27 1 0\n 11 12 1 0\n 12 13 1 0\n 12 14 2 0\n 14 15 1 0\n 15 16 1 0\n 15 27 2 0\n 16 17 1 0\n 17 18 2 0\n 17 25 1 0\n 18 19 1 0\n 19 20 1 0\n 19 23 2 0\n 20 21 1 0\n 21 22 1 0\n 23 24 1 0\n 24 25 2 0\n 25 26 1 0\nM END\n","name":"BEN-VAN-ed886787-4","smiles":"C=CC(=O)NC(=O)CNc1cc(F)cc(Cc2nc(NCC)ccc2F)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4073,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26098,26110]},{"id":161,"sdf_info":"SEA-TRI-38830027-1\n RDKit 3D\n\n 29 32 0 0 1 0 0 0 0 0999 V2000\n 5.9680 -3.9100 20.2310 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4070 -4.4680 21.1980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8980 -5.8500 21.5750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7010 -5.7040 22.8840 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3890 -3.8470 21.9790 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8940 -4.5740 23.1530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4180 -3.5610 24.1570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2480 -3.7600 25.5240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6180 -4.8480 26.0190 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0950 -4.8270 27.3390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1240 -5.9820 27.5180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6570 -6.0190 28.9140 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4420 -6.8340 29.0660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9840 -6.8380 30.5160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0210 -7.3170 31.3610 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2040 -6.5380 31.2520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7010 -6.5300 29.8150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7350 -2.8190 26.4230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3930 -1.6740 25.9890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5530 -1.4910 24.6220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0720 -2.4210 23.7070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2480 -2.2130 22.2120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5800 -0.7820 21.8230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7220 0.1100 21.2550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3960 1.2220 21.0820 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6390 1.1090 21.5020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8280 -0.1500 21.9940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3150 -0.8390 22.6900 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8810 -2.5090 21.6150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 29 1 0\n 6 7 1 0\n 7 8 1 0\n 7 21 2 0\n 8 9 1 0\n 8 18 2 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 12 17 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 18 19 1 0\n 19 20 2 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 22 29 1 0\n 23 24 2 0\n 23 27 1 0\n 24 25 1 0\n 25 26 1 0\n 26 27 2 0\n 27 28 1 0\nM END\n","name":"SEA-TRI-38830027-1","smiles":"O=C(CCl)N1Cc2c(OCCN3CCOCC3)cccc2C(c2cocc2Cl)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4076,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26174]},{"id":162,"sdf_info":"DAN-LON-a5fc619e-9\n RDKit 3D\n\n 23 25 0 0 1 0 0 0 0 0999 V2000\n 5.2000 -3.8360 21.2320 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9780 -2.9790 20.9150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8020 -2.2440 19.5960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5040 -0.5180 19.9150 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0480 -2.6570 21.7580 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9900 -1.6060 21.3410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4010 -1.8800 21.8430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4220 -2.3270 23.2470 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8240 -2.6300 23.5700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6600 -1.3680 23.4340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8450 -1.3940 22.7060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5970 -0.2300 22.5920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1780 0.9520 23.1960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9900 0.9570 23.9200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4470 2.4640 24.6960 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2230 -0.1970 24.0460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6470 -3.5690 23.4130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6920 -4.0650 24.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1000 -5.2870 25.2870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0250 -5.4290 26.7000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5610 -4.3520 27.3950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2230 -3.1680 26.2190 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1870 -3.3900 23.0270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 23 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 17 1 0\n 9 10 1 0\n 10 11 2 0\n 10 16 1 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 14 15 1 0\n 14 16 2 0\n 17 18 1 0\n 17 23 1 0\n 18 19 2 0\n 18 22 1 0\n 19 20 1 0\n 20 21 2 0\n 21 22 1 0\nM CHG 1 8 1\nM END\n","name":"DAN-LON-a5fc619e-9","smiles":"O=C(CCl)N1CC[NH+](Cc2cccc(Cl)c2)C(c2cccs2)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4077,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26130]},{"id":163,"sdf_info":"PAU-WEI-c6d65c11-1\n RDKit 3D\n\n 26 28 0 0 1 0 0 0 0 0999 V2000\n 5.5000 -3.8420 20.0900 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5400 -3.8640 20.6890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2990 -5.1710 20.8470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4260 -6.2310 21.9790 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0530 -2.6860 21.2430 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3330 -2.7540 21.9660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1400 -1.4730 21.8160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2910 -0.2270 22.0270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1880 0.9750 21.7800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0340 1.6470 20.7980 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1930 1.2980 22.6970 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0450 2.4680 22.4290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4550 2.2810 22.9720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4560 1.7430 24.3950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8000 0.3710 24.3440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3490 0.4450 23.8870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2010 -0.2240 20.9630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3340 1.0190 21.0710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1590 0.9020 20.1140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1140 1.9490 20.4640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2330 2.6740 21.6450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2740 3.6300 21.9620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2060 3.8570 21.0990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0980 3.1270 19.9220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0500 2.1680 19.5940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2900 -1.4390 21.0700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 26 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 17 1 0\n 9 10 2 0\n 9 11 1 0\n 11 12 1 0\n 11 16 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 17 18 1 0\n 17 26 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 2 0\n 20 25 1 0\n 21 22 1 0\n 22 23 2 0\n 23 24 1 0\n 24 25 2 0\nM END\n","name":"PAU-WEI-c6d65c11-1","smiles":"O=C(CCl)N1CCC(C(=O)N2CCCCC2)C(CCc2ccccc2)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4078,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26090,26098,26169]},{"id":164,"sdf_info":"SAL-INS-1c7a5a55-12\n RDKit 3D\n\n 22 24 0 0 1 0 0 0 0 0999 V2000\n 5.3010 -4.2360 21.4630 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0250 -3.3400 21.1300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8000 -2.6340 19.8020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8010 -0.8730 20.0580 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0780 -2.9430 21.9630 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9510 -1.8420 21.5250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3790 -2.0290 22.0150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4340 -2.4290 23.4310 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8540 -2.5500 23.7950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5650 -1.2370 23.5040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6380 -1.0570 22.6880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1090 0.2790 22.5950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3980 1.1660 23.3420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7010 3.0960 23.4950 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1720 0.2950 24.1310 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7460 -3.7180 23.6220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8290 -4.1820 25.0680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4020 -5.3420 25.5080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2440 -5.3590 26.8660 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5920 -4.2180 27.2470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3470 -3.5210 26.1580 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2740 -3.6420 23.2440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 22 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 16 1 0\n 9 10 1 0\n 10 11 2 0\n 10 15 1 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 13 15 1 0\n 16 17 1 0\n 16 22 1 0\n 17 18 2 0\n 17 21 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 2 0\nM END\n","name":"SAL-INS-1c7a5a55-12","smiles":"O=C(CCl)N1CCN(Cc2ccc(Br)s2)C(c2c[nH]cn2)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4079,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26123,26167,26172,26174,26179]},{"id":165,"sdf_info":"BEN-VAN-ed886787-20\n RDKit 3D\n\n 27 28 0 0 0 0 0 0 0 0999 V2000\n 5.5660 -7.7320 33.5680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8410 -6.5080 33.2270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0940 -6.1630 31.7690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3430 -5.0330 31.4540 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0360 -7.1430 30.8130 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2640 -6.8320 29.4980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3790 -6.8700 29.0570 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1040 -6.4400 28.5980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5440 -6.4010 27.2490 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6510 -6.2140 26.2530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3240 -5.9390 26.5660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4050 -5.7460 25.5400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8160 -5.8300 24.2130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6400 -5.5830 22.9000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1460 -6.1060 23.9130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6090 -6.2000 22.4680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5690 -5.0590 22.1680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1320 -3.8090 21.9430 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9660 -2.7900 21.6760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5000 -1.4900 21.4420 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3940 -0.4850 20.8500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8270 -0.0250 19.5170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3370 -3.0160 21.6260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8190 -4.3010 21.8560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9320 -5.3380 22.1300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 -6.5640 22.3490 F 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0740 -6.3000 24.9310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 6 7 2 0\n 6 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 2 0\n 10 27 1 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 13 15 1 0\n 15 16 1 0\n 15 27 2 0\n 16 17 1 0\n 17 18 2 0\n 17 25 1 0\n 18 19 1 0\n 19 20 1 0\n 19 23 2 0\n 20 21 1 0\n 21 22 1 0\n 23 24 1 0\n 24 25 2 0\n 25 26 1 0\nM END\n","name":"BEN-VAN-ed886787-20","smiles":"C=CC(=O)NC(=O)COc1ccc(Cl)c(Cc2nc(NCC)ccc2F)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4080,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26098,26110]},{"id":166,"sdf_info":"DAV-CRI-f9b12666-4\n RDKit 3D\n\n 41 44 0 0 1 0 0 0 0 0999 V2000\n 1.0770 7.4520 19.2820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9630 6.8410 20.3560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3020 7.4430 20.2860 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0650 5.3910 20.1400 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5820 4.6820 21.3350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3640 3.8490 20.9720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7640 2.7770 19.9710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3790 3.1290 18.7990 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5400 1.6220 20.2080 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6800 3.7730 21.8620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4380 2.9850 22.7340 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9450 3.8530 21.3420 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0060 2.9730 21.8530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1950 3.8450 22.2300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3860 3.0000 22.6590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8240 2.1770 21.4550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0110 1.3030 21.8170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9990 0.0680 22.2650 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2280 -0.4990 22.5220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6260 -1.7460 22.9890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6490 -2.7660 23.3160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9970 -3.8180 24.1570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0460 -4.7870 24.4600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7610 -4.7140 23.9330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4340 -3.6540 23.0940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8280 -3.5570 22.4300 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4940 -2.0090 22.0430 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7470 -4.3750 21.2470 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8770 -4.0250 23.4040 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3690 -2.6750 22.7780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9690 -2.0680 23.1620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9700 -1.1460 22.8710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6440 0.1140 22.4000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2870 0.3430 22.2600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6300 1.8050 21.7040 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7180 1.2690 20.9320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4090 1.9440 20.8800 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5140 1.5910 19.8620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4410 2.1250 19.7960 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9000 0.5320 18.8430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4560 0.9680 18.0960 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 5 10 1 0\n 6 7 1 0\n 7 8 1 0\n 7 9 2 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 37 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 36 1 0\n 17 18 2 0\n 17 35 1 0\n 18 19 1 0\n 19 20 2 0\n 19 34 1 0\n 20 21 1 0\n 20 31 1 0\n 21 22 2 0\n 21 30 1 0\n 22 23 1 0\n 23 24 2 0\n 24 25 1 0\n 25 26 1 0\n 25 30 2 0\n 26 27 1 0\n 26 28 2 0\n 26 29 2 0\n 31 32 2 0\n 32 33 1 0\n 33 34 2 0\n 34 35 1 0\n 36 37 1 0\n 37 38 1 0\n 38 39 2 0\n 38 40 1 0\n 40 41 1 0\nM END\n","name":"DAV-CRI-f9b12666-4","smiles":"CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3c(-c4cccc(S(N)(=O)=O)c4)cccc3s2)CN1C(=O)CCl","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4081,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26093,26125,26142]},{"id":167,"sdf_info":"MAK-UNK-af83ef51-32\n RDKit 3D\n\n 32 34 0 0 0 0 0 0 0 0999 V2000\n -0.1190 -11.3030 25.1810 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4020 -10.3620 24.8030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0970 -9.1080 24.2990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6690 -8.5100 23.1190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2990 -7.3620 22.6490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3570 -6.8300 23.3800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9800 -5.6740 22.8940 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1770 -5.1480 23.5640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3710 -6.0300 23.2350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7780 -5.7940 21.8950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2530 -4.5820 21.5360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6200 -3.8320 20.6200 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0730 -2.6250 20.2480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4050 -1.8510 19.2910 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9010 -0.5090 18.9550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9410 0.3170 20.1680 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2600 0.9680 20.1990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4050 1.8850 21.4040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2130 2.7290 21.5860 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3640 4.0130 22.1240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4030 4.7150 22.2800 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7440 4.5160 22.5130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8150 6.2820 22.2950 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8610 2.2830 21.2150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8990 1.3460 20.0170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2340 -2.1110 20.8160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9080 -2.8690 21.7680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4190 -4.1170 22.1370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1640 -4.9360 23.1780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7230 -5.5500 23.9600 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7560 -7.4200 24.5170 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1600 -8.5270 24.9830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 2 0\n 3 32 1 0\n 4 5 1 0\n 5 6 2 0\n 6 7 1 0\n 6 31 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 2 0\n 11 28 1 0\n 12 13 1 0\n 13 14 1 0\n 13 26 2 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 25 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 19 24 1 0\n 20 21 2 0\n 20 22 1 0\n 22 23 1 0\n 24 25 1 0\n 26 27 1 0\n 27 28 2 0\n 28 29 1 0\n 29 30 3 0\n 31 32 2 0\nM END\n","name":"MAK-UNK-af83ef51-32","smiles":"N#Cc1ccc(NCCOc2nc(NCN3CCN(C(=O)CCl)CC3)ccc2C#N)nc1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4082,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26090,26091,26093,26097,26098,26103,26119]},{"id":168,"sdf_info":"PAU-WEI-b9b69149-2\n RDKit 3D\n\n 30 32 0 0 1 0 0 0 0 0999 V2000\n 5.4070 -3.5940 20.0800 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4370 -3.7790 20.6680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8300 -5.1860 21.0880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5000 -5.9210 22.0150 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2770 -2.6990 20.9670 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5350 -2.9500 21.6880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9090 -1.7760 22.5800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7580 -0.4910 21.8780 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1090 0.5630 22.8380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8080 1.9230 22.2290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0670 3.0090 23.2610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2660 4.2500 22.9020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7910 5.5080 23.1830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0630 6.6470 22.8560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8180 6.5130 22.2510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0190 7.7540 21.8900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2410 8.0710 20.6180 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7230 7.5140 22.0670 F 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3930 8.7650 22.6700 F 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2920 5.2570 21.9700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0190 4.1170 22.2990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5900 0.4740 23.1700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0770 1.0560 24.3350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4340 0.9640 24.6240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3030 0.3010 23.7640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7960 -0.2740 22.6020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9000 -1.1240 21.4950 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4420 -0.1940 22.2960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3420 -0.2960 21.5300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8560 -1.3530 20.5490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 30 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 29 1 0\n 9 10 1 0\n 9 22 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 2 0\n 12 21 1 0\n 13 14 1 0\n 14 15 2 0\n 15 16 1 0\n 15 20 1 0\n 16 17 1 0\n 16 18 1 0\n 16 19 1 0\n 20 21 2 0\n 22 23 2 0\n 22 28 1 0\n 23 24 1 0\n 24 25 2 0\n 25 26 1 0\n 26 27 1 0\n 26 28 2 0\n 29 30 1 0\nM END\n","name":"PAU-WEI-b9b69149-2","smiles":"O=C(CCl)N1CCN(C(CCc2ccc(C(F)(F)F)cc2)c2cccc(Cl)c2)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4083,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26098,26130,26169,26172]},{"id":169,"sdf_info":"STU-CHA-5350f95a-1\n RDKit 3D\n\n 29 31 0 0 0 0 0 0 0 0999 V2000\n 5.5570 -2.8830 20.2840 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0420 -1.8310 19.8990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2310 -1.2020 20.6080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0990 0.2630 20.5960 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7710 1.0130 21.5690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4430 0.4590 22.3950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6630 2.3780 21.5780 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3690 3.1650 22.5990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8410 4.5910 22.5950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5400 4.8160 22.1600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0140 6.1040 22.1400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8110 7.1630 22.5610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1490 8.8160 22.5390 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1140 6.9510 22.9980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6290 5.6590 23.0140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0550 5.4500 23.4960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3260 6.3470 24.6260 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9140 5.6330 25.8460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1830 6.4580 27.0960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5260 7.0580 27.0670 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2120 7.2480 28.2700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7040 6.9230 29.3080 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6000 7.8670 28.2650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5780 9.3670 27.3070 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1880 7.4630 25.8160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7820 6.5590 24.6610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2830 0.9610 19.5900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0540 0.1220 18.3440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5040 -1.1650 18.7910 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 29 1 0\n 3 4 1 0\n 4 5 1 0\n 4 27 1 0\n 5 6 2 0\n 5 7 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 2 0\n 9 15 1 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 12 14 1 0\n 14 15 2 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 17 26 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 20 25 1 0\n 21 22 2 0\n 21 23 1 0\n 23 24 1 0\n 25 26 1 0\n 27 28 1 0\n 28 29 1 0\nM END\n","name":"STU-CHA-5350f95a-1","smiles":"O=C1CN(C(=O)NCc2ccc(Cl)cc2CN2CCN(C(=O)CCl)CC2)CCN1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4084,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26130,26159]},{"id":170,"sdf_info":"PED-UNI-d0b586b3-1\n RDKit 3D\n\n 32 35 0 0 1 0 0 0 0 0999 V2000\n 7.0010 -3.8620 23.0920 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6360 -4.0580 21.5160 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5010 -4.9350 21.3910 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7640 -4.6330 20.8300 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2550 -2.5130 20.8120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0880 -2.4160 19.4350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8010 -1.1710 18.8830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6820 -0.0290 19.6750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8450 -0.1540 21.0510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1280 -1.3880 21.6210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7250 0.9880 21.8580 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6390 2.3180 21.2390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0640 2.7590 20.9360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7700 3.1160 22.2340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6020 4.6010 22.5110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0280 5.5220 21.6910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0020 6.8480 22.1960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5580 6.9780 23.4310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7230 8.6190 24.4890 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0930 5.4390 23.9090 S 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2010 2.7980 22.1160 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8010 3.0160 23.4430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2830 2.6730 23.4600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5470 1.3910 22.7880 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6000 0.5970 23.2560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2630 0.9670 24.1850 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9040 -0.7340 22.5880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4410 -1.7490 22.5940 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7410 0.9080 21.6550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2960 1.3740 21.7540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7730 2.2910 19.9900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3960 1.3090 19.0110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 2 0\n 2 5 1 0\n 5 6 2 0\n 5 10 1 0\n 6 7 1 0\n 7 8 2 0\n 8 9 1 0\n 8 32 1 0\n 9 10 2 0\n 9 11 1 0\n 11 12 1 0\n 12 13 1 0\n 12 31 1 0\n 13 14 1 0\n 14 15 1 0\n 14 21 1 0\n 15 16 2 0\n 15 20 1 0\n 16 17 1 0\n 17 18 2 0\n 18 19 1 0\n 18 20 1 0\n 21 22 1 0\n 21 30 1 0\n 22 23 1 0\n 23 24 1 0\n 24 25 1 0\n 24 29 1 0\n 25 26 2 0\n 25 27 1 0\n 27 28 1 0\n 29 30 1 0\n 31 32 1 0\nM CHG 1 21 1\nM END\n","name":"PED-UNI-d0b586b3-1","smiles":"NS(=O)(=O)c1ccc2c(c1)NC(CC(c1ccc(Br)s1)[NH+]1CCN(C(=O)CCl)CC1)CC2","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4085,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26097,26172]},{"id":171,"sdf_info":"MAK-UNK-b2c98f02-5\n RDKit 3D\n\n 28 30 0 0 1 0 0 0 0 0999 V2000\n 5.6380 -3.5750 20.3080 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6930 -2.6540 21.0760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0340 -1.4870 20.7930 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5910 -0.5690 19.8940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9320 0.6240 19.6190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4860 1.5340 18.7260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6990 1.2220 18.1220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3230 0.0670 18.3970 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8010 -0.8210 19.2570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4940 -2.7840 22.3620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8720 -3.8570 23.2400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4010 -3.5490 23.4730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7770 -4.6220 24.3510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9260 -5.9850 23.6960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3960 -6.2940 23.4630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0200 -5.2210 22.5850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2000 -3.2410 21.9670 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8520 -2.1380 21.3100 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2000 -4.3870 21.0960 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9970 -3.6030 23.3420 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6770 -2.4000 23.8450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9660 -2.1850 23.0690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5800 -0.8520 23.4650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1520 -0.2140 24.6250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7150 1.0060 24.9840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7000 1.5790 24.1850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1200 0.9330 23.0290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5640 -0.2880 22.6600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 10 1 0\n 3 4 1 0\n 4 5 2 0\n 4 9 1 0\n 5 6 1 0\n 6 7 2 0\n 7 8 1 0\n 8 9 2 0\n 10 11 1 0\n 10 17 1 0\n 11 12 1 0\n 11 16 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 17 18 2 0\n 17 19 2 0\n 17 20 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 2 0\n 23 28 1 0\n 24 25 1 0\n 25 26 2 0\n 26 27 1 0\n 27 28 2 0\nM END\n","name":"MAK-UNK-b2c98f02-5","smiles":"O=C(Nc1cccnc1)C(C1CCCCC1)S(=O)(=O)NCCc1ccccc1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4086,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26090,26116]},{"id":172,"sdf_info":"STU-CHA-0f79177c-1\n RDKit 3D\n\n 25 27 0 0 0 0 0 0 0 0999 V2000\n 6.8840 -7.9550 30.1320 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9810 -6.7120 30.6760 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8280 -5.7640 31.3540 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9850 -7.2060 31.5910 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1670 -5.9010 29.2780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1970 -5.5780 28.2090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3950 -5.0910 28.4330 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0240 -4.9380 27.2320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2920 -4.4620 26.9120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7160 -4.4000 25.5890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8540 -4.8210 24.5810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5900 -5.2940 24.9150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6880 -5.7430 23.7760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9560 -4.9230 22.5870 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1770 -5.5050 21.4830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3480 -4.7100 20.1960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2330 -3.2630 20.4380 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6990 -2.4480 19.4350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3430 -2.9300 18.3950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5700 -0.9500 19.6610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8010 -0.0950 18.1170 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6500 -2.6320 21.7000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4460 -3.5730 22.8780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1700 -5.3530 26.2430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0240 -5.7560 26.8680 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 2 0\n 2 5 1 0\n 5 6 1 0\n 6 7 2 0\n 6 25 1 0\n 7 8 1 0\n 8 9 2 0\n 8 24 1 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 12 24 2 0\n 13 14 1 0\n 14 15 1 0\n 14 23 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 17 22 1 0\n 18 19 2 0\n 18 20 1 0\n 20 21 1 0\n 22 23 1 0\n 24 25 1 0\nM END\n","name":"STU-CHA-0f79177c-1","smiles":"NS(=O)(=O)Cc1nc2cccc(CN3CCN(C(=O)CCl)CC3)c2[nH]1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4087,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26097,26098,26119]},{"id":173,"sdf_info":"MAK-UNK-c44f4be0-8\n RDKit 3D\n\n 32 33 0 0 1 0 0 0 0 0999 V2000\n 8.9650 0.3090 23.0200 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4610 1.0220 22.1910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8710 0.7440 21.6960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6410 -0.5170 22.7420 S 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8860 -1.7400 22.6530 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9900 -0.7520 22.2960 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6620 -0.0010 24.2880 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5310 1.4620 24.3180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7290 2.0930 23.6270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6120 3.6070 23.6910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7810 4.1950 24.6400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6760 5.5810 24.6950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4000 6.3690 23.8060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2270 5.7710 22.8630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3400 4.3860 22.7970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7570 2.0850 21.6920 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3930 2.3540 22.1720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4070 2.1540 21.0320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2420 0.6670 20.7600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4530 -0.2450 21.7890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3030 -1.6050 21.5440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9420 -2.0380 20.2720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7960 -3.3570 20.0300 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7310 -1.1300 19.2390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8820 0.2300 19.4900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3050 3.7860 22.6720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4930 4.0820 23.5050 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1520 4.7400 22.1730 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0670 6.1250 22.6570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1330 6.9200 21.7580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4030 7.5420 21.0550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1990 8.5660 19.8960 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 16 1 0\n 3 4 1 0\n 4 5 2 0\n 4 6 2 0\n 4 7 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 2 0\n 10 15 1 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 14 15 2 0\n 16 17 1 0\n 17 18 1 0\n 17 26 1 0\n 18 19 1 0\n 19 20 2 0\n 19 25 1 0\n 20 21 1 0\n 21 22 2 0\n 22 23 1 0\n 22 24 1 0\n 24 25 2 0\n 26 27 2 0\n 26 28 1 0\n 28 29 1 0\n 29 30 1 0\n 30 31 3 0\n 31 32 1 0\nM END\n","name":"MAK-UNK-c44f4be0-8","smiles":"O=C(CS(=O)(=O)NCCc1ccccc1)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4088,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26090,26140]},{"id":174,"sdf_info":"SEA-TRI-f744d433-1\n RDKit 3D\n\n 25 27 0 0 1 0 0 0 0 0999 V2000\n 5.7660 -1.3100 22.2030 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1800 -2.3960 21.0600 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5000 -3.6400 21.3110 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6040 -2.6110 21.0960 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7060 -1.7670 19.4300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5980 -0.5930 19.0610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2570 0.5990 19.9410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9270 1.0060 19.9830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5320 2.0870 20.7640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4710 2.7720 21.5170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7700 2.3050 21.4210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1100 2.9630 22.2290 S 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2440 1.8680 21.5910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7290 1.8690 21.9180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0860 0.6810 22.8020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5840 0.7350 23.0710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0040 2.0070 23.7930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4070 3.2060 23.1810 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1500 4.3920 23.1860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2420 4.4140 23.6830 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5750 5.6520 22.5610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9010 6.6690 21.9460 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0690 3.2040 22.5650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6010 1.0430 20.7990 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2460 1.2510 20.6740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 2 0\n 2 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 25 1 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 1 0\n 11 25 2 0\n 12 13 1 0\n 13 14 1 0\n 13 24 2 0\n 14 15 1 0\n 14 23 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 18 23 1 0\n 19 20 2 0\n 19 21 1 0\n 21 22 1 0\n 24 25 1 0\nM END\n","name":"SEA-TRI-f744d433-1","smiles":"NS(=O)(=O)CCc1cccc2sc(C3CCCN(C(=O)CCl)C3)nc12","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4089,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26125,26139]},{"id":175,"sdf_info":"NIM-UNI-363644a0-1\n RDKit 3D\n\n 31 34 0 0 1 0 0 0 0 0999 V2000\n 8.1400 2.4960 26.2810 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8560 3.5780 25.2940 S 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2430 4.7380 26.0540 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9330 3.9680 24.2600 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2660 2.8600 24.5720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3700 3.6340 24.2320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4740 3.0140 23.6560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4760 1.6420 23.4230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5990 1.0580 22.8440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6240 -0.3120 22.6020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5270 -1.0990 22.9380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4040 -0.5160 23.5160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2360 -1.4290 23.8580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4900 -1.7500 22.6330 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7110 -0.5530 22.2760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9560 -0.7420 20.9680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2830 -2.0500 20.9150 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0800 -2.1480 20.2050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5060 -3.2000 20.1380 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5000 -0.9220 19.5170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7710 -0.1200 18.5640 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8370 -3.2420 21.5780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7660 -4.2630 21.9280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7450 -3.9260 22.8100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7670 -4.8630 23.1280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8370 -6.1260 22.5490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8300 -6.4340 21.7010 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7800 -5.5420 21.3840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5370 -2.8460 22.8680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3780 0.8560 23.7600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2800 1.4900 24.3350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 2 0\n 2 5 1 0\n 5 6 2 0\n 5 31 1 0\n 6 7 1 0\n 7 8 2 0\n 8 9 1 0\n 8 30 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 12 30 1 0\n 13 14 1 0\n 14 15 1 0\n 14 29 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 17 22 1 0\n 18 19 2 0\n 18 20 1 0\n 20 21 1 0\n 22 23 1 0\n 22 29 1 0\n 23 24 2 0\n 23 28 1 0\n 24 25 1 0\n 25 26 2 0\n 26 27 1 0\n 27 28 2 0\n 30 31 2 0\nM END\n","name":"NIM-UNI-363644a0-1","smiles":"NS(=O)(=O)c1ccc2cccc(CN3CCN(C(=O)CCl)C(c4cccnc4)C3)c2c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4090,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26109,26110,26130,26139]},{"id":176,"sdf_info":"MAK-UNK-b2c98f02-6\n RDKit 3D\n\n 28 30 0 0 0 0 0 0 0 0999 V2000\n 5.6220 -3.1770 20.4020 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4950 -2.6310 21.4630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2510 -3.4540 22.7170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5740 -4.0090 23.2240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3670 -2.6810 24.1640 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4590 -2.1980 25.1720 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7140 -1.6040 23.2740 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7170 -3.2520 24.8780 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7810 -2.2420 24.7940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3830 -2.2550 23.3990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5200 -1.2480 23.3270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5020 -0.1300 24.1550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5440 0.7900 24.0860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5920 0.5880 23.1950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6000 -0.5330 22.3740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5640 -1.4600 22.4330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3640 -5.2110 24.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7680 -6.4010 23.4000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6200 -6.7790 22.1980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9120 -5.5980 21.2870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4820 -4.4310 22.0780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5700 -1.2650 21.5430 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7940 -0.5070 20.3880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0280 0.6260 20.1380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2520 1.3770 18.9900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2480 0.9690 18.1090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9780 -0.1270 18.3630 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7740 -0.8620 19.4670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 22 1 0\n 3 4 1 0\n 4 5 1 0\n 4 17 1 0\n 4 21 1 0\n 5 6 2 0\n 5 7 2 0\n 5 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 2 0\n 11 16 1 0\n 12 13 1 0\n 13 14 2 0\n 14 15 1 0\n 15 16 2 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 22 23 1 0\n 23 24 2 0\n 23 28 1 0\n 24 25 1 0\n 25 26 2 0\n 26 27 1 0\n 27 28 2 0\nM END\n","name":"MAK-UNK-b2c98f02-6","smiles":"O=C(CC1(S(=O)(=O)NCCc2ccccc2)CCCCC1)Nc1cccnc1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4091,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26090,26116]},{"id":177,"sdf_info":"TAM-UNI-d1c3dd9f-4\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 12.7000 1.8480 24.1470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3710 1.0020 22.9900 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2720 -0.0900 22.5980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2230 1.2320 22.2790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9680 2.3400 21.8920 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3160 0.1380 21.9920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4290 -1.0380 22.7260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5600 -2.0890 22.4520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5930 -1.9650 21.4600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6660 -3.1410 21.1970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3290 -3.7940 22.4700 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 -4.8380 22.2360 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7310 -6.5340 22.2960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1130 -4.6570 23.2680 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5000 -4.5940 20.9500 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4900 -0.7830 20.7320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4450 -0.6140 19.6410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6740 0.6130 19.8870 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5850 0.6430 18.8970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6820 1.8530 19.0820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3320 2.0540 20.4970 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0760 2.5930 20.8040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7620 2.7680 21.9480 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1120 2.9560 19.6860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4620 2.4690 20.1450 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2420 1.6990 21.5980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1130 0.5030 21.2440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3540 0.2750 20.9960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 1 0\n 4 5 2 0\n 4 6 1 0\n 6 7 2 0\n 6 28 1 0\n 7 8 1 0\n 8 9 2 0\n 9 10 1 0\n 9 16 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 12 14 2 0\n 12 15 2 0\n 16 17 1 0\n 16 28 2 0\n 17 18 1 0\n 18 19 1 0\n 18 27 1 0\n 19 20 1 0\n 20 21 1 0\n 21 22 1 0\n 21 26 1 0\n 22 23 2 0\n 22 24 1 0\n 24 25 1 0\n 26 27 1 0\nM CHG 1 18 1\nM END\n","name":"TAM-UNI-d1c3dd9f-4","smiles":"CN(C)C(=O)c1ccc(CNS(C)(=O)=O)c(C[NH+]2CCN(C(=O)CCl)CC2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4092,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26119,26170,26173,26174]},{"id":178,"sdf_info":"NIM-UNI-594fbbb6-1\n RDKit 3D\n\n 28 30 0 0 1 0 0 0 0 0999 V2000\n 5.5000 -3.6640 20.0660 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3280 -3.0360 20.6660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6280 -3.7020 21.0890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5040 -4.1820 22.4730 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4720 -4.1140 23.4240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9070 -4.6750 24.5260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5760 -4.8520 25.8800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0270 -3.8720 26.8280 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2490 -2.5340 26.6370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1360 -2.1710 25.9140 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3740 -1.5100 27.3400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5990 0.0840 26.5810 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2390 -4.3290 27.9840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8320 -4.5880 27.4700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1660 -5.6760 28.3050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4430 -6.2370 29.4520 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4320 -7.7340 29.6560 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4040 -5.4730 30.7540 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7830 -5.6810 28.3790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6380 -5.0540 24.2040 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4430 -4.7470 22.9940 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1030 -1.7190 20.9690 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9360 -0.7830 19.9410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5980 0.5310 20.2440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4330 1.4590 19.2210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6110 1.0420 17.9060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9360 -0.2300 17.6300 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0990 -1.1360 18.6060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 22 1 0\n 3 4 1 0\n 4 5 1 0\n 4 21 1 0\n 5 6 2 0\n 6 7 1 0\n 6 20 1 0\n 7 8 1 0\n 8 9 1 0\n 8 13 1 0\n 9 10 2 0\n 9 11 1 0\n 11 12 1 0\n 13 14 1 0\n 13 19 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 2 0\n 16 18 2 0\n 16 19 1 0\n 20 21 2 0\n 22 23 1 0\n 23 24 2 0\n 23 28 1 0\n 24 25 1 0\n 25 26 2 0\n 26 27 1 0\n 27 28 2 0\nM END\n","name":"NIM-UNI-594fbbb6-1","smiles":"O=C(Cn1cc(CN(C(=O)CCl)C2CCS(=O)(=O)C2)nn1)Nc1cccnc1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4093,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26097,26110,26130,26167]},{"id":179,"sdf_info":"DAV-CRI-f9b12666-5\n RDKit 3D\n\n 42 45 0 0 1 0 0 0 0 0999 V2000\n 6.7000 -6.5410 22.0650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4970 -5.6460 21.8180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3470 -6.1490 22.5840 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8090 -4.2750 22.2460 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0790 -3.8500 21.6410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9330 -2.4400 21.0940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9250 -2.4400 19.9560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5000 -1.2540 19.4170 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5010 -3.4780 19.5300 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1760 -3.8740 22.6940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1980 -4.7480 23.5160 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1370 -2.8990 22.7030 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1980 -2.9220 23.7220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4790 -2.2930 23.1950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3230 -0.7860 23.0560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0060 -0.1570 24.4040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7870 1.3310 24.1740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6490 1.9400 23.9480 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7060 3.3050 23.7700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7510 4.2860 23.5160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0800 5.6330 23.3760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0740 6.6420 23.1110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8200 7.6230 24.0640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8540 8.5900 23.8070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1520 8.5700 22.6060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9440 9.7790 22.2840 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0190 10.2190 20.7160 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6390 9.2420 22.5700 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1820 10.9290 23.1170 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4150 7.5840 21.6600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7320 7.5660 20.4940 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3790 6.6120 21.9060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3900 6.0820 23.4810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3880 5.1540 23.7320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9760 3.8360 23.8580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0030 2.5210 24.1650 S 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7510 -0.7410 25.0390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6740 -2.2060 24.8970 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0830 -2.9620 25.9160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0160 -4.1560 25.8150 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5260 -2.2710 27.1500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5300 -0.8830 26.6530 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 5 10 1 0\n 6 7 1 0\n 7 8 1 0\n 7 9 2 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 38 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 37 1 0\n 17 18 2 0\n 17 36 1 0\n 18 19 1 0\n 19 20 2 0\n 19 35 1 0\n 20 21 1 0\n 21 22 1 0\n 21 33 2 0\n 22 23 2 0\n 22 32 1 0\n 23 24 1 0\n 24 25 2 0\n 25 26 1 0\n 25 30 1 0\n 26 27 1 0\n 26 28 2 0\n 26 29 2 0\n 30 31 1 0\n 30 32 2 0\n 33 34 1 0\n 34 35 2 0\n 35 36 1 0\n 37 38 1 0\n 38 39 1 0\n 39 40 2 0\n 39 41 1 0\n 41 42 1 0\nM END\n","name":"DAV-CRI-f9b12666-5","smiles":"CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3cc(-c4ccc(S(N)(=O)=O)c(O)c4)ccc3s2)CN1C(=O)CCl","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4094,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26093,26125,26142]},{"id":180,"sdf_info":"DAV-CRI-f9b12666-10\n RDKit 3D\n\n 42 45 0 0 1 0 0 0 0 0999 V2000\n 5.5000 -0.6200 19.7390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4670 -0.7110 20.9090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1140 0.2990 21.9160 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3850 -2.0510 21.5080 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4530 -2.8990 20.9590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8610 -4.2210 20.4950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9900 -4.8000 21.5980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2860 -6.0280 22.1300 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0430 -4.1840 22.0010 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4960 -3.1600 22.0340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4140 -4.1380 22.7240 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5290 -2.2800 22.2130 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5390 -2.5320 23.2530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8860 -1.9420 22.8640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8520 -0.4240 22.9370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5250 0.0340 24.3500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4300 1.5520 24.3290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3990 2.2860 24.6670 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5590 3.6490 24.5640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7200 4.7310 24.8200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1300 6.0490 24.6300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2130 7.2250 24.9140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2230 7.3830 23.7700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2610 6.5060 22.6910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3460 6.6700 21.6570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4020 7.6920 21.6900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3820 8.5570 22.7790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2050 9.8380 22.8290 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0640 10.5050 21.3490 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9320 9.3050 23.2390 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6300 10.8430 23.7700 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2880 8.4120 23.8240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4020 6.3620 24.1690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2830 5.3270 23.8950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7990 4.0470 24.1120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6700 2.6140 23.8470 S 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2020 -0.5290 24.8530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0190 -1.9480 24.5000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3270 -2.7880 25.3800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1740 -3.9470 25.1060 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7710 -2.2340 26.6810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6450 -3.4130 27.3950 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 5 10 1 0\n 6 7 1 0\n 7 8 1 0\n 7 9 2 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 38 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 37 1 0\n 17 18 2 0\n 17 36 1 0\n 18 19 1 0\n 19 20 2 0\n 19 35 1 0\n 20 21 1 0\n 21 22 1 0\n 21 33 2 0\n 22 23 1 0\n 23 24 2 0\n 23 32 1 0\n 24 25 1 0\n 25 26 2 0\n 26 27 1 0\n 27 28 1 0\n 27 32 2 0\n 28 29 1 0\n 28 30 2 0\n 28 31 2 0\n 33 34 1 0\n 34 35 2 0\n 35 36 1 0\n 37 38 1 0\n 38 39 1 0\n 39 40 2 0\n 39 41 1 0\n 41 42 1 0\nM END\n","name":"DAV-CRI-f9b12666-10","smiles":"CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3cc(Cc4cccc(S(N)(=O)=O)c4)ccc3s2)CN1C(=O)CCl","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4095,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26093,26125,26142]},{"id":181,"sdf_info":"PED-UNI-b79f0f51-2\n RDKit 3D\n\n 39 42 0 0 1 0 0 0 0 0999 V2000\n 4.4920 9.2220 19.1030 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0900 8.8670 20.0060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8870 8.3930 21.2100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8000 9.0880 22.4120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5320 8.6510 23.5100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3420 7.5260 23.3950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1420 7.0540 24.5990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4500 6.5550 24.1530 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8500 5.2870 24.4840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1310 4.5840 25.1390 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0970 4.8120 24.0590 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9590 5.6920 23.2550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7880 4.8800 22.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3820 3.7520 22.9040 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3780 2.8400 23.3280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0000 1.5640 23.8690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9940 0.4280 23.7710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7540 0.5470 24.3890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8420 -0.5000 24.2920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2900 -0.3520 25.0640 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2380 -1.2260 26.2080 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0940 1.0090 25.4920 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0230 -0.7980 23.9270 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2000 -2.2310 23.6340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2040 -2.7370 22.6010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0700 -1.8080 21.4680 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8010 -2.3220 20.1940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6820 -3.5060 20.0390 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6590 -1.3820 19.0090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0320 -0.2500 18.9820 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2190 -0.3510 21.6180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2280 -0.0060 22.7030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1550 -1.6580 23.5880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3980 -1.7690 22.9730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3150 -0.7270 23.0660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8990 -0.8910 22.2700 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5140 3.4490 24.4220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4270 6.8290 22.1930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6950 7.2670 21.0940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 2 0\n 3 39 1 0\n 4 5 1 0\n 5 6 2 0\n 6 7 1 0\n 6 38 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 2 0\n 9 11 1 0\n 11 12 1 0\n 11 37 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 15 37 1 0\n 16 17 1 0\n 17 18 2 0\n 17 35 1 0\n 18 19 1 0\n 19 20 1 0\n 19 33 2 0\n 20 21 2 0\n 20 22 2 0\n 20 23 1 0\n 23 24 1 0\n 23 32 1 0\n 24 25 1 0\n 25 26 1 0\n 26 27 1 0\n 26 31 1 0\n 27 28 2 0\n 27 29 1 0\n 29 30 1 0\n 31 32 1 0\n 33 34 1 0\n 34 35 2 0\n 35 36 1 0\n 38 39 2 0\nM END\n","name":"PED-UNI-b79f0f51-2","smiles":"N#Cc1ccc(CNC(=O)N2CCOC(Cc3cc(S(=O)(=O)N4CCN(C(=O)CCl)CC4)ccc3Cl)C2)cc1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4096,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26159,26160]},{"id":182,"sdf_info":"DAV-CRI-f9b12666-9\n RDKit 3D\n\n 42 45 0 0 1 0 0 0 0 0999 V2000\n 6.3230 0.9110 18.9880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4250 0.4090 19.9080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8560 1.4990 20.7950 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9180 -0.7090 20.7160 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5770 -1.9550 20.2980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5410 -3.0600 20.1740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7950 -3.2040 21.4900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8220 -2.1880 22.4080 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1820 -4.2090 21.7260 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6180 -2.3490 21.3330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5320 -3.4050 21.8970 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6530 -1.5000 21.6210 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6600 -1.8820 22.6230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0070 -1.2440 22.3170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9690 0.2520 22.5850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6370 0.5250 24.0440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5380 2.0330 24.2180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4960 2.7170 24.6170 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6550 4.0820 24.6970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8060 5.1220 25.0680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2180 6.4530 25.0620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2890 7.5830 25.4690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2460 7.7970 24.3850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3590 8.8640 24.4900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4060 9.0560 23.4940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3490 8.1860 22.4110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1560 8.4300 21.1680 S 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1730 7.1320 21.0960 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3800 9.6040 21.4700 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8140 8.6040 19.8990 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2350 7.1190 22.3060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1880 6.9280 23.3010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5020 6.8220 24.6830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3930 5.8310 24.3030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9070 4.5340 24.3370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7880 3.1470 23.9140 S 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3140 -0.1010 24.4660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1360 -1.4640 23.9330 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4440 -2.4120 24.6950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2940 -3.5260 24.2750 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8820 -2.0300 26.0550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6630 -3.4970 27.0400 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 5 10 1 0\n 6 7 1 0\n 7 8 1 0\n 7 9 2 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 38 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 37 1 0\n 17 18 2 0\n 17 36 1 0\n 18 19 1 0\n 19 20 2 0\n 19 35 1 0\n 20 21 1 0\n 21 22 1 0\n 21 33 2 0\n 22 23 1 0\n 23 24 2 0\n 23 32 1 0\n 24 25 1 0\n 25 26 2 0\n 26 27 1 0\n 26 31 1 0\n 27 28 1 0\n 27 29 2 0\n 27 30 2 0\n 31 32 2 0\n 33 34 1 0\n 34 35 2 0\n 35 36 1 0\n 37 38 1 0\n 38 39 1 0\n 39 40 2 0\n 39 41 1 0\n 41 42 1 0\nM END\n","name":"DAV-CRI-f9b12666-9","smiles":"CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3cc(Cc4ccc(S(N)(=O)=O)cc4)ccc3s2)CN1C(=O)CCl","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4097,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26093,26125,26142]},{"id":183,"sdf_info":"NAU-LAT-f723e322-5\n RDKit 3D\n\n 28 30 0 0 0 0 0 0 0 0999 V2000\n 13.7890 -1.7890 22.2790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9830 -0.5520 22.6420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6000 0.4960 23.3180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8620 1.6270 23.6500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5160 1.7040 23.3050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7730 2.8430 23.6390 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3760 3.8980 24.4660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2250 4.8060 23.5910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7030 4.3360 22.3720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4800 5.1700 21.5740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7720 6.4630 21.9960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2890 6.9210 23.2150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5110 6.0970 24.0230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9090 0.6510 22.6290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2250 0.7480 22.2000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6040 1.8210 22.9320 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1040 0.9960 20.7870 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4300 -0.7710 22.5990 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0040 -1.7980 21.7130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3510 -3.1590 21.9060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8850 -3.0560 21.9920 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 -4.1050 21.4990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9030 -4.0380 21.5610 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7620 -5.3270 20.8860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0740 -6.5340 22.1570 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2070 -1.8840 22.5700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9950 -0.6070 22.3160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6390 -0.4850 22.2930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 28 1 0\n 3 4 1 0\n 4 5 2 0\n 5 6 1 0\n 5 14 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 2 0\n 8 13 1 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 2 0\n 14 15 1 0\n 14 28 2 0\n 15 16 2 0\n 15 17 2 0\n 15 18 1 0\n 18 19 1 0\n 18 27 1 0\n 19 20 1 0\n 20 21 1 0\n 21 22 1 0\n 21 26 1 0\n 22 23 2 0\n 22 24 1 0\n 24 25 1 0\n 26 27 1 0\nM END\n","name":"NAU-LAT-f723e322-5","smiles":"Cc1ccc(NCc2ccccc2)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4098,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26090,26091,26106,26119,26160,26163]},{"id":184,"sdf_info":"JAN-GHE-bf40f168-1\n RDKit 3D\n\n 33 35 0 0 0 0 0 0 0 0999 V2000\n 6.3000 -5.8890 21.7410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4320 -4.6480 22.1040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0530 -3.5310 21.1460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5880 -3.7940 20.0710 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2460 -2.1940 21.5160 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8180 -1.8940 22.8390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6640 -0.6300 22.8170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0160 0.4650 22.0760 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1450 1.8150 22.0710 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8260 1.8660 20.8040 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1080 1.6390 23.1270 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2740 3.3000 22.3220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9280 3.3840 21.9790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3190 2.3220 21.4600 F 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2150 4.5630 22.1720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8570 5.6720 22.7150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2020 5.5970 23.0610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9070 4.4140 22.8640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2120 4.3410 23.2000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8020 5.3670 23.9850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1850 4.9280 24.4370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0810 4.7460 23.2220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4770 3.7640 22.3100 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7870 2.4060 22.4400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7400 2.0380 23.3840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0600 0.6910 23.5250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4300 -0.2630 22.7330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7870 -1.7310 22.8950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0540 -2.8330 23.0170 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4860 0.1710 21.8080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1900 1.4720 21.6830 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7980 0.0640 20.6760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8760 -1.1400 20.5580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 5 33 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 32 1 0\n 9 10 2 0\n 9 11 2 0\n 9 12 1 0\n 12 13 2 0\n 12 18 1 0\n 13 14 1 0\n 13 15 1 0\n 15 16 2 0\n 16 17 1 0\n 17 18 2 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 1 0\n 24 25 2 0\n 24 31 1 0\n 25 26 1 0\n 26 27 2 0\n 27 28 1 0\n 27 30 1 0\n 28 29 3 0\n 30 31 2 0\n 32 33 1 0\nM END\n","name":"JAN-GHE-bf40f168-1","smiles":"C=CC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2OCCCNc2ccc(C#N)cn2)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4099,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26098,26119,26127]},{"id":185,"sdf_info":"MAK-UNK-9159f8ed-1\n RDKit 3D\n\n 30 32 0 0 0 0 0 0 0 0999 V2000\n 12.0440 1.1040 22.5990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9620 0.3150 22.1270 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9250 0.8910 21.5700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9220 2.0780 21.3940 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7820 0.0950 21.1670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7070 0.7010 20.5270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6200 -0.0780 20.1460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5970 -1.4460 20.3970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6830 -2.0310 21.0390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6700 -3.4080 21.2960 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3590 -4.2960 20.9110 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2010 -3.7550 21.5740 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1570 -4.2620 19.4860 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6120 -6.0080 21.4430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8720 -6.0400 22.9410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5000 -6.9750 23.5940 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5300 -5.0010 23.5440 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7680 -5.0300 24.9230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0430 -4.7650 25.4120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2580 -4.8000 26.7860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2210 -5.0930 27.6650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9540 -5.3540 27.1540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9090 -5.6500 28.0340 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5600 -6.0440 27.6280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0620 -6.8100 28.8360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6480 -6.0040 29.9770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0020 -5.6150 29.4220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9960 -5.3320 30.0700 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7160 -5.3260 25.7830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7800 -1.2710 21.4290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 2 0\n 5 30 1 0\n 6 7 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 1 0\n 9 30 2 0\n 10 11 1 0\n 11 12 2 0\n 11 13 2 0\n 11 14 1 0\n 14 15 1 0\n 15 16 2 0\n 15 17 1 0\n 17 18 1 0\n 18 19 2 0\n 18 29 1 0\n 19 20 1 0\n 20 21 2 0\n 21 22 1 0\n 22 23 1 0\n 22 29 2 0\n 23 24 1 0\n 23 27 1 0\n 24 25 1 0\n 25 26 1 0\n 26 27 1 0\n 27 28 2 0\nM END\n","name":"MAK-UNK-9159f8ed-1","smiles":"COC(=O)c1cccc(NS(=O)(=O)CC(=O)Nc2cccc(N3CCCC3=O)c2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4100,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26171]},{"id":196,"sdf_info":"MAK-UNK-af83ef51-15\n RDKit 3D\n\n 31 32 0 0 1 0 0 0 0 0999 V2000\n 6.6770 -4.1270 28.2680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4740 -4.5580 27.0470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8580 -4.4210 27.0740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6170 -4.8060 25.9740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9920 -5.3280 24.8460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6080 -5.4640 24.8180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9610 -6.0380 23.5680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1680 -5.1160 22.4420 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3910 -5.6420 21.3070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4900 -4.7410 20.0850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3120 -3.3250 20.4430 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7020 -2.4730 19.5150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3380 -2.9030 18.4560 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5010 -1.0040 19.8500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8030 -0.0190 18.3980 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7380 -2.7750 21.7410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6300 -3.8090 22.8520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8480 -5.0790 25.9180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3350 -5.2290 25.8880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9700 -6.7030 25.9620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0810 -7.1650 27.3530 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3740 -6.5350 28.3430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6640 -5.6060 28.0750 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4890 -7.0130 29.7820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1810 -6.7560 30.3700 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2340 -7.1750 29.1970 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3660 -5.3680 30.7070 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4130 -7.5690 31.5350 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5430 -6.8970 25.4760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4020 -6.3200 24.0770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2360 -8.2830 25.4500 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 18 1 0\n 3 4 1 0\n 4 5 2 0\n 5 6 1 0\n 6 7 1 0\n 6 18 2 0\n 7 8 1 0\n 8 9 1 0\n 8 17 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 11 16 1 0\n 12 13 2 0\n 12 14 1 0\n 14 15 1 0\n 16 17 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 20 29 1 0\n 21 22 1 0\n 22 23 2 0\n 22 24 1 0\n 24 25 1 0\n 25 26 1 0\n 25 27 2 0\n 25 28 2 0\n 29 30 1 0\n 29 31 1 0\nM CHG 1 8 1\nM END\n","name":"MAK-UNK-af83ef51-15","smiles":"Cc1cccc(C[NH+]2CCN(C(=O)CCl)CC2)c1CC(NC(=O)CS(N)(=O)=O)C(C)O","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4109,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26090,26091,26093,26097,26098,26103,26119]},{"id":197,"sdf_info":"MAK-UNK-e05327b2-4\n RDKit 3D\n\n 51 57 0 0 0 0 0 0 0 0999 V2000\n 6.5040 -6.1780 27.2190 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2410 -5.3360 26.7840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5000 -4.9590 27.5470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9020 -5.0310 26.4520 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9400 -4.7020 25.5720 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8580 -3.6730 25.0560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8900 -3.6540 23.5350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5440 -3.7440 22.9450 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7560 -3.7940 21.1990 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6520 -4.4990 20.6010 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9870 -4.4720 20.8840 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8130 -2.1700 20.5750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8780 -1.3180 20.5580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5730 -0.0640 19.9670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2900 0.0830 19.5260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6900 1.3110 18.8620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2170 2.2480 19.8990 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9510 1.7760 20.4800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4480 2.7570 21.5260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4570 2.9510 22.5780 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8910 4.0660 23.8160 S 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9920 5.4170 23.3290 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5180 3.7720 24.1350 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8680 3.8900 25.2460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3160 3.2160 26.3300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0560 3.0480 27.4960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3500 3.5470 27.5950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8990 4.2210 26.5080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1940 4.7150 26.6220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7650 5.3910 25.5480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1820 5.9220 25.6950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1380 5.0340 24.9200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2410 5.4320 24.2230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9720 4.3910 23.5910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4250 3.1600 23.7940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9960 1.5850 23.1950 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0310 3.3420 24.7560 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0520 5.5760 24.3680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6460 6.3110 23.1770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5690 7.1540 22.5140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0700 6.9740 21.1960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1020 7.8440 20.7940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8600 8.8650 22.1390 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9960 8.1800 23.2060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7590 5.0740 24.2790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1650 4.3930 25.3380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7250 3.4190 21.9970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2260 2.4350 20.9520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4880 -1.3810 19.8610 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9010 -5.0050 23.3490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7170 -5.1010 24.8570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 51 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 50 1 0\n 9 10 2 0\n 9 11 2 0\n 9 12 1 0\n 12 13 2 0\n 12 49 1 0\n 13 14 1 0\n 14 15 2 0\n 15 16 1 0\n 15 49 1 0\n 16 17 1 0\n 17 18 1 0\n 17 48 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 20 47 1 0\n 21 22 2 0\n 21 23 2 0\n 21 24 1 0\n 24 25 2 0\n 24 46 1 0\n 25 26 1 0\n 26 27 2 0\n 27 28 1 0\n 28 29 1 0\n 28 46 2 0\n 29 30 2 0\n 30 31 1 0\n 30 38 1 0\n 31 32 1 0\n 32 33 2 0\n 32 37 1 0\n 33 34 1 0\n 34 35 2 0\n 35 36 1 0\n 35 37 1 0\n 38 39 1 0\n 38 45 2 0\n 39 40 1 0\n 40 41 1 0\n 40 44 2 0\n 41 42 2 0\n 42 43 1 0\n 43 44 1 0\n 45 46 1 0\n 47 48 1 0\n 50 51 1 0\nM CHG 1 17 1\nM END\n","name":"MAK-UNK-e05327b2-4","smiles":"O=C(CCl)N1CCN(S(=O)(=O)c2ccc(C[NH+]3CCN(S(=O)(=O)c4cccc5cc(Cc6ccc(Cl)s6)c(Cc6ccsc6)cc45)CC3)s2)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4105,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26175]},{"id":186,"sdf_info":"MAK-UNK-702fb7d3-6\n RDKit 3D\n\n 43 48 0 0 1 0 0 0 0 0999 V2000\n 8.9770 7.7770 28.0170 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8990 6.6480 27.6200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9140 5.4920 28.6070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4240 4.5360 28.4250 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7940 6.3940 26.2470 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7820 7.5340 25.3160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1150 7.0930 24.0220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3430 8.0040 23.3090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7410 7.5940 22.1240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8950 6.2990 21.6410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6640 5.3960 22.3660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2680 5.7930 23.5540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0900 4.7820 24.3360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7300 3.3890 24.0240 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5260 2.4780 24.8610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2650 1.0370 24.4330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3230 -0.0850 25.2940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0360 -1.1750 24.5260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9930 -2.5430 25.0060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3890 -3.5840 24.1730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3480 -4.8960 24.6330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9100 -5.1670 25.9260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5130 -4.1260 26.7580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5540 -2.8140 26.2980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1750 -1.8180 27.0950 F 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7970 -0.7450 23.2500 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3930 -1.7450 21.9480 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1240 -0.9370 20.7870 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4900 -2.6350 21.6680 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9790 -2.6760 22.3480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3550 -2.4890 23.5760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2250 -3.2330 23.8950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7410 -4.1540 22.9700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3560 -4.3200 21.7900 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4480 -3.6110 21.4650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9360 0.6110 23.1710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5810 4.9340 24.0800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3340 5.7890 24.8780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6980 5.9260 24.6390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2980 5.2100 23.6090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5360 4.3580 22.8180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1720 4.2130 23.0470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6990 4.9980 25.7880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 43 1 0\n 6 7 1 0\n 7 8 1 0\n 7 12 2 0\n 8 9 2 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 37 1 0\n 13 43 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 36 2 0\n 17 18 2 0\n 18 19 1 0\n 18 26 1 0\n 19 20 2 0\n 19 24 1 0\n 20 21 1 0\n 21 22 2 0\n 22 23 1 0\n 23 24 2 0\n 24 25 1 0\n 26 27 1 0\n 26 36 1 0\n 27 28 2 0\n 27 29 2 0\n 27 30 1 0\n 30 31 2 0\n 30 35 1 0\n 31 32 1 0\n 32 33 2 0\n 33 34 1 0\n 34 35 2 0\n 37 38 2 0\n 37 42 1 0\n 38 39 1 0\n 39 40 2 0\n 40 41 1 0\n 41 42 2 0\nM CHG 1 14 1\nM END\n","name":"MAK-UNK-702fb7d3-6","smiles":"O=C(CCl)N1Cc2ccccc2C([NH2+]Cc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)(c2ccccc2)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4101,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26103]},{"id":187,"sdf_info":"HEN-UNK-30ca0e4e-1\n RDKit 3D\n\n 35 38 0 0 1 0 0 0 0 0999 V2000\n 12.5590 8.0410 25.4660 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4060 6.9300 25.7710 S 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1350 7.4140 25.2950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3290 6.6940 27.1890 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8020 5.4450 24.9560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1980 4.2410 25.3080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5100 3.0560 24.6520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4400 3.0710 23.6130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0500 4.2760 23.2690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7400 5.4610 23.9280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3510 6.6070 23.5600 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7830 1.7940 22.8540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4960 0.5420 23.6680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7030 -1.1420 22.3470 I 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0750 0.6400 24.1990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7410 -0.6160 24.9880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2450 -0.8770 24.9160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9980 -2.2310 24.2710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7830 -3.2760 25.3540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6280 -4.2890 25.6870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1800 -5.1280 26.7410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9700 -4.7730 27.2500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9950 -5.6490 28.7080 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4400 -3.4070 26.3910 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8040 -2.1570 23.4180 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0820 -1.1560 22.3740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9270 -1.0230 21.3930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4250 -2.3390 20.9680 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9170 -2.4720 19.6700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5010 -3.5330 19.2950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8940 -1.2730 18.7360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2000 0.1280 19.5870 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4480 -3.5180 21.8480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6310 -3.4840 22.8040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9060 1.8490 25.0180 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 2 0\n 2 5 1 0\n 5 6 2 0\n 5 10 1 0\n 6 7 1 0\n 7 8 2 0\n 7 35 1 0\n 8 9 1 0\n 8 12 1 0\n 9 10 2 0\n 10 11 1 0\n 12 13 1 0\n 13 14 1 0\n 13 15 1 0\n 15 16 1 0\n 15 35 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 18 25 1 0\n 19 20 2 0\n 19 24 1 0\n 20 21 1 0\n 21 22 2 0\n 22 23 1 0\n 22 24 1 0\n 25 26 1 0\n 25 34 1 0\n 26 27 1 0\n 27 28 1 0\n 28 29 1 0\n 28 33 1 0\n 29 30 2 0\n 29 31 1 0\n 31 32 1 0\n 33 34 1 0\nM CHG 1 25 1\nM END\n","name":"HEN-UNK-30ca0e4e-1","smiles":"NS(=O)(=O)c1cc2c(cc1O)CC(I)C(CCC(c1ccc(Br)s1)[NH+]1CCN(C(=O)CCl)CC1)N2","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4102,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26097,26130,26172]},{"id":188,"sdf_info":"NIM-UNI-bb610069-1\n RDKit 3D\n\n 26 28 0 0 1 0 0 0 0 0999 V2000\n 4.9970 -3.8330 21.7820 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1130 -3.9660 21.3620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5460 -5.2940 20.7630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7000 -6.5060 22.0580 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9960 -2.9210 21.4210 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3270 -3.1160 22.0140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2600 -2.8480 23.5090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1260 -2.7670 24.2550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5500 -2.5180 25.5230 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8220 -2.4450 25.5320 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3240 -2.6410 24.3360 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7470 -2.6360 23.9700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2350 -1.2020 23.8520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8240 -0.2590 24.7890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2750 1.0520 24.6750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1270 1.4070 23.6350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7020 3.0860 23.4940 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5380 0.4640 22.6980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0870 -0.8470 22.8120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6140 -1.6030 20.8910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9060 -0.9040 20.5000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6450 0.0670 19.3530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9100 -0.1770 18.9150 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6720 -0.1420 17.4240 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0020 0.7630 19.6720 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8760 -1.8480 19.5960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 20 1 0\n 6 7 1 0\n 7 8 2 0\n 7 11 1 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 2 0\n 13 19 1 0\n 14 15 1 0\n 15 16 2 0\n 16 17 1 0\n 16 18 1 0\n 18 19 2 0\n 20 21 1 0\n 20 26 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 2 0\n 23 25 2 0\n 23 26 1 0\nM END\n","name":"NIM-UNI-bb610069-1","smiles":"O=C(CCl)N(Cc1cnnn1Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4103,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26097,26110,26130,26167]},{"id":189,"sdf_info":"DAV-CRI-f9b12666-3\n RDKit 3D\n\n 41 44 0 0 1 0 0 0 0 0999 V2000\n 1.8360 -7.7740 25.4080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5200 -7.4290 24.0950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0160 -8.3130 23.0340 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9720 -7.6110 24.2360 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6350 -6.2990 24.2040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6720 -6.2830 23.0930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9290 -4.8480 22.6610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6620 -4.0130 23.4620 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4900 -4.4480 21.6180 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3170 -6.0430 25.5380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2010 -6.8340 26.4330 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0640 -4.9090 25.7190 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7240 -4.6620 27.0100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1960 -5.0400 26.9540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9760 -4.0520 26.1010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8700 -2.6490 26.6790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6020 -1.7080 25.7350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8100 -0.4240 25.8960 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5060 0.2180 24.8940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9170 1.5330 24.6950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6290 1.9320 23.5650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0490 3.3060 23.3720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7080 3.6730 22.2020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1030 4.9960 22.0330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8470 5.9470 23.0150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1880 5.5590 24.1770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8650 6.7430 25.4100 S 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8530 8.0240 25.2060 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4950 7.1750 25.3160 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0970 6.1610 26.7070 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7840 4.2420 24.3660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9730 1.0350 22.5620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5920 -0.2900 22.7000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8870 -0.6020 23.8530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3120 -2.1480 24.2520 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4260 -2.1810 26.8080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5320 -3.2360 27.3180 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4520 -2.8810 28.1350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7170 -3.7300 28.5600 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2090 -1.4220 28.4830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9180 -1.3090 29.7040 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 5 10 1 0\n 6 7 1 0\n 7 8 1 0\n 7 9 2 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 37 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 36 1 0\n 17 18 2 0\n 17 35 1 0\n 18 19 1 0\n 19 20 2 0\n 19 34 1 0\n 20 21 1 0\n 21 22 1 0\n 21 32 2 0\n 22 23 2 0\n 22 31 1 0\n 23 24 1 0\n 24 25 2 0\n 25 26 1 0\n 26 27 1 0\n 26 31 2 0\n 27 28 1 0\n 27 29 2 0\n 27 30 2 0\n 32 33 1 0\n 33 34 2 0\n 34 35 1 0\n 36 37 1 0\n 37 38 1 0\n 38 39 2 0\n 38 40 1 0\n 40 41 1 0\nM END\n","name":"DAV-CRI-f9b12666-3","smiles":"CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3cc(-c4cccc(S(N)(=O)=O)c4)ccc3s2)CN1C(=O)CCl","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4104,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26093,26125,26142]},{"id":195,"sdf_info":"DAV-CRI-f9b12666-8\n RDKit 3D\n\n 42 45 0 0 1 0 0 0 0 0999 V2000\n 1.2510 7.5180 19.1580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0640 6.9040 20.2860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4020 7.5120 20.3130 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1890 5.4560 20.0680 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6770 4.7370 21.2440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4560 3.9240 20.8490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8720 2.8150 19.8960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4520 3.1280 18.6940 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6930 1.6670 20.1950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7550 3.8080 21.7780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4890 3.0100 22.6340 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0300 3.8800 21.2820 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0720 2.9810 21.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2610 3.8340 22.2150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4340 2.9700 22.6530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8890 2.1640 21.4440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0600 1.2720 21.8150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0250 0.0420 22.2760 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2440 -0.5440 22.5390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6190 -1.7940 23.0190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6220 -2.7920 23.3580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9520 -3.8260 24.2280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9910 -4.7800 24.5480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7150 -4.6940 24.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7850 -5.6200 24.3110 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3970 -3.6550 23.1310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8000 -3.5540 22.4480 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5000 -2.0170 21.9930 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7130 -4.4200 21.3010 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8300 -3.9610 23.4320 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3500 -2.6960 22.8040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9560 -2.1390 23.1950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9740 -1.2390 22.8930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6710 0.0210 22.4080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3180 0.2740 22.2660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6880 1.7420 21.6950 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7850 1.2770 20.8830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4850 1.9650 20.8150 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6070 1.6400 19.7740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5410 2.1850 19.6940 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0050 0.5950 18.7440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6260 0.9720 18.1120 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 5 10 1 0\n 6 7 1 0\n 7 8 1 0\n 7 9 2 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 38 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 37 1 0\n 17 18 2 0\n 17 36 1 0\n 18 19 1 0\n 19 20 2 0\n 19 35 1 0\n 20 21 1 0\n 20 32 1 0\n 21 22 2 0\n 21 31 1 0\n 22 23 1 0\n 23 24 2 0\n 24 25 1 0\n 24 26 1 0\n 26 27 1 0\n 26 31 2 0\n 27 28 1 0\n 27 29 2 0\n 27 30 2 0\n 32 33 2 0\n 33 34 1 0\n 34 35 2 0\n 35 36 1 0\n 37 38 1 0\n 38 39 1 0\n 39 40 2 0\n 39 41 1 0\n 41 42 1 0\nM END\n","name":"DAV-CRI-f9b12666-8","smiles":"CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3c(-c4ccc(O)c(S(N)(=O)=O)c4)cccc3s2)CN1C(=O)CCl","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4108,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26093,26125,26142]},{"id":190,"sdf_info":"MAK-UNK-e05327b2-3\n RDKit 3D\n\n 51 57 0 0 0 0 0 0 0 0999 V2000\n 6.5120 -6.1410 27.1520 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2660 -5.3110 26.7260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5240 -4.9580 27.5020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9320 -5.0310 26.4150 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9880 -4.6680 25.5140 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9270 -3.6520 25.0100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9740 -3.6290 23.4890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6320 -3.6940 22.8870 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8590 -3.7410 21.1420 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7860 -4.4860 20.5380 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1150 -4.3770 20.8390 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8640 -2.1180 20.5140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9130 -1.2470 20.4570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5640 0.0000 19.8750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2640 0.1230 19.4800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6170 1.3380 18.8360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1450 2.2580 19.8880 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9140 1.7450 20.5060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4100 2.7090 21.5680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4440 2.9350 22.5890 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8790 4.0300 23.8460 S 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9530 5.3870 23.3690 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5150 3.7120 24.1810 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8790 3.8560 25.2600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3480 3.1760 26.3500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1070 3.0100 27.5040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4000 3.5170 27.5840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9270 4.1960 26.4910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2210 4.6970 26.5860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7720 5.3800 25.5050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1870 5.9190 25.6310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1430 5.0110 24.8770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2700 5.3880 24.2060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9940 4.3330 23.5900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4180 3.1130 23.7800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9710 1.5270 23.1920 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0060 3.3220 24.7100 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0390 5.5640 24.3370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6100 6.3040 23.1380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5220 7.1570 22.5050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0030 6.9960 21.1920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0290 7.8720 20.8190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8080 8.8730 22.1830 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9610 8.1720 23.2210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7480 5.0530 24.2660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1740 4.3670 25.3320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6770 3.4440 21.9710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1790 2.4780 20.9100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5000 -1.3550 19.8470 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9640 -4.9450 23.2800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7640 -5.0430 24.7860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 51 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 50 1 0\n 9 10 2 0\n 9 11 2 0\n 9 12 1 0\n 12 13 2 0\n 12 49 1 0\n 13 14 1 0\n 14 15 2 0\n 15 16 1 0\n 15 49 1 0\n 16 17 1 0\n 17 18 1 0\n 17 48 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 20 47 1 0\n 21 22 2 0\n 21 23 2 0\n 21 24 1 0\n 24 25 2 0\n 24 46 1 0\n 25 26 1 0\n 26 27 2 0\n 27 28 1 0\n 28 29 1 0\n 28 46 2 0\n 29 30 2 0\n 30 31 1 0\n 30 38 1 0\n 31 32 1 0\n 32 33 2 0\n 32 37 1 0\n 33 34 1 0\n 34 35 2 0\n 35 36 1 0\n 35 37 1 0\n 38 39 1 0\n 38 45 2 0\n 39 40 1 0\n 40 41 1 0\n 40 44 2 0\n 41 42 2 0\n 42 43 1 0\n 43 44 1 0\n 45 46 1 0\n 47 48 1 0\n 50 51 1 0\nM CHG 1 17 1\nM END\n","name":"MAK-UNK-e05327b2-3","smiles":"O=C(CCl)N1CCN(S(=O)(=O)c2ccc(C[NH+]3CCN(S(=O)(=O)c4cccc5cc(Cc6ccc(Cl)s6)c(Cc6ccsc6)cc45)CC3)s2)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4105,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26175]},{"id":191,"sdf_info":"NIM-UNI-bb610069-2\n RDKit 3D\n\n 28 30 0 0 1 0 0 0 0 0999 V2000\n 5.5000 -3.6660 20.0680 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3740 -3.0600 20.6240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6780 -3.7570 20.9770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5890 -4.3020 22.3390 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4960 -4.1050 23.3320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9960 -4.7940 24.3910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6360 -4.9040 25.7660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0370 -3.9070 26.6650 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2200 -2.5710 26.4260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1080 -2.2060 25.7060 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2980 -1.5500 27.0720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6330 0.0630 26.3970 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2420 -4.3450 27.8230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8550 -4.6700 27.2930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2080 -5.7470 28.1580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4800 -6.2210 29.3500 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5130 -7.7080 29.6110 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3900 -5.4090 30.6200 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8220 -5.6620 28.2810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8250 -5.3720 24.0040 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6230 -5.0600 22.7970 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1960 -1.7390 20.9410 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9980 -0.7960 19.9240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6880 0.5200 20.2460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4910 1.4550 19.2360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6080 1.0420 17.9130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9060 -0.2320 17.6180 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 -1.1440 18.5820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 22 1 0\n 3 4 1 0\n 4 5 1 0\n 4 21 1 0\n 5 6 2 0\n 6 7 1 0\n 6 20 1 0\n 7 8 1 0\n 8 9 1 0\n 8 13 1 0\n 9 10 2 0\n 9 11 1 0\n 11 12 1 0\n 13 14 1 0\n 13 19 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 2 0\n 16 18 2 0\n 16 19 1 0\n 20 21 2 0\n 22 23 1 0\n 23 24 2 0\n 23 28 1 0\n 24 25 1 0\n 25 26 2 0\n 26 27 1 0\n 27 28 2 0\nM END\n","name":"NIM-UNI-bb610069-2","smiles":"O=C(Cn1cc(CN(C(=O)CCl)C2CCS(=O)(=O)C2)nn1)Nc1cccnc1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4093,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26097,26110,26130,26167]},{"id":192,"sdf_info":"NIM-UNI-594fbbb6-2\n RDKit 3D\n\n 26 28 0 0 1 0 0 0 0 0999 V2000\n 5.0050 -3.8180 21.7980 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1130 -3.9760 21.3650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5070 -5.3120 20.7560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7000 -6.5190 22.0490 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0220 -2.9530 21.4190 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3540 -3.1830 21.9960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3170 -2.8910 23.4880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1980 -2.8160 24.2590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6470 -2.5390 25.5130 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9180 -2.4460 25.4910 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3950 -2.6540 24.2870 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8100 -2.6320 23.8880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2850 -1.1930 23.7880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1130 -0.8160 22.7360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5440 0.5050 22.6510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1460 1.4290 23.6100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7000 3.1170 23.4950 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3180 1.0520 24.6620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8870 -0.2680 24.7470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6650 -1.6240 20.8990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9680 -0.9590 20.4860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7140 0.0220 19.3460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9650 -0.1750 18.9380 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7020 -0.1300 17.4520 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0960 0.7870 19.7130 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8980 -1.8460 19.6160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 20 1 0\n 6 7 1 0\n 7 8 2 0\n 7 11 1 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 2 0\n 13 19 1 0\n 14 15 1 0\n 15 16 2 0\n 16 17 1 0\n 16 18 1 0\n 18 19 2 0\n 20 21 1 0\n 20 26 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 2 0\n 23 25 2 0\n 23 26 1 0\nM END\n","name":"NIM-UNI-594fbbb6-2","smiles":"O=C(CCl)N(Cc1cnnn1Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4103,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26097,26110,26130,26167]},{"id":193,"sdf_info":"DAV-CRI-f9b12666-1\n RDKit 3D\n\n 41 44 0 0 1 0 0 0 0 0999 V2000\n 6.7050 -6.5970 22.1000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4980 -5.7130 21.8320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3450 -6.2120 22.5950 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7990 -4.3340 22.2440 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0720 -3.9100 21.6430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9220 -2.5080 21.0750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9140 -2.5260 19.9380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4750 -1.3490 19.3920 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5020 -3.5730 19.5190 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1600 -3.9140 22.7050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1810 -4.7760 23.5380 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1150 -2.9320 22.7100 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1680 -2.9350 23.7370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4440 -2.2940 23.2160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2720 -0.7900 23.0650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9360 -0.1560 24.4070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7000 1.3280 24.1650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5790 1.9060 23.8110 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6150 3.2740 23.6530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6670 4.2300 23.2960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9690 5.5870 23.2080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9710 6.5700 22.8330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6560 7.5970 23.7180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7010 8.5460 23.3690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0710 8.4530 22.1330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8740 9.6330 21.6850 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1580 10.1440 20.1630 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5640 9.0400 21.7560 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9440 10.7530 22.5880 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3820 7.4280 21.2450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3380 6.4800 21.5980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2440 6.0730 23.4710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2330 5.1720 23.8310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8490 3.8410 23.8950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8720 2.5530 24.3100 S 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6830 -0.7510 25.0350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6250 -2.2180 24.9030 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0350 -2.9750 25.9220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9830 -4.1700 25.8280 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4600 -2.2820 27.1470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6830 -2.3620 27.0930 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 5 10 1 0\n 6 7 1 0\n 7 8 1 0\n 7 9 2 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 37 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 36 1 0\n 17 18 2 0\n 17 35 1 0\n 18 19 1 0\n 19 20 2 0\n 19 34 1 0\n 20 21 1 0\n 21 22 1 0\n 21 32 2 0\n 22 23 2 0\n 22 31 1 0\n 23 24 1 0\n 24 25 2 0\n 25 26 1 0\n 25 30 1 0\n 26 27 1 0\n 26 28 2 0\n 26 29 2 0\n 30 31 2 0\n 32 33 1 0\n 33 34 2 0\n 34 35 1 0\n 36 37 1 0\n 37 38 1 0\n 38 39 2 0\n 38 40 1 0\n 40 41 1 0\nM END\n","name":"DAV-CRI-f9b12666-1","smiles":"CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3cc(-c4ccc(S(N)(=O)=O)cc4)ccc3s2)CN1C(=O)CCl","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4106,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26093,26125,26142]},{"id":194,"sdf_info":"DRV-UNK-dd7f8c68-3\n RDKit 3D\n\n 31 34 0 0 1 0 0 0 0 0999 V2000\n 3.4710 -6.8170 29.4830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2920 -5.8090 29.5040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0100 -6.0870 29.6050 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2800 -7.4920 29.4400 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4920 -5.6530 30.8900 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8270 -5.1790 28.3350 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6050 -6.0640 27.4560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3170 -5.2570 26.3820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3480 -4.4760 25.5990 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0320 -3.7180 24.5420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3530 -3.3230 24.7230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0010 -2.6060 23.7230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3180 -2.2910 22.5520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0220 -1.5050 21.4530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0170 -0.6120 20.8650 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4030 0.7000 21.1320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7870 1.7020 20.8030 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6420 0.6810 21.8730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4110 1.7440 22.3370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5920 1.5140 23.0360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0120 0.2100 23.2720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2310 -0.8410 22.8030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0490 -0.6060 22.1080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9970 -2.6820 22.3620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3580 -3.3980 23.3680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7060 -3.9000 23.1580 S 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7190 -2.8550 23.9280 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3840 -3.9180 21.7550 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5310 -5.2190 23.7080 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5760 -3.5870 26.4800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8610 -4.3940 27.5520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 3 5 2 0\n 3 6 1 0\n 6 7 1 0\n 6 31 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 9 30 1 0\n 10 11 2 0\n 10 25 1 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 13 24 1 0\n 14 15 1 0\n 14 23 1 0\n 15 16 1 0\n 16 17 2 0\n 16 18 1 0\n 18 19 1 0\n 18 23 2 0\n 19 20 2 0\n 20 21 1 0\n 21 22 2 0\n 22 23 1 0\n 24 25 2 0\n 25 26 1 0\n 26 27 1 0\n 26 28 2 0\n 26 29 2 0\n 30 31 1 0\nM CHG 1 9 1\nM END\n","name":"DRV-UNK-dd7f8c68-3","smiles":"C=CS(=O)(=O)N1CC[NH+](c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4107,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26148,26149]},{"id":198,"sdf_info":"MAK-UNK-e05327b2-1\n RDKit 3D\n\n 52 58 0 0 0 0 0 0 0 0999 V2000\n 6.4600 -6.1450 27.2280 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2210 -5.3320 26.7800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5000 -4.9960 27.5280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8750 -5.0330 26.3980 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9290 -4.6940 25.5680 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8770 -3.7010 25.0370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8940 -3.6910 23.5160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5390 -3.7370 22.9410 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7300 -3.8030 21.1920 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6070 -4.4910 20.6120 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9440 -4.5070 20.8690 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8120 -2.1850 20.5560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9020 -1.3670 20.4880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6110 -0.1070 19.9030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3160 0.0790 19.5150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7260 1.3210 18.8700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2700 2.2510 19.9200 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9980 1.7920 20.4970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5120 2.7670 21.5580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5270 2.9290 22.6100 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9810 4.0350 23.8660 S 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8760 5.3640 23.3220 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6930 3.6120 24.3520 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1250 4.0340 25.1780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8020 3.3080 26.3190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6820 3.2740 27.3950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8910 3.9620 27.3480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2100 4.6870 26.2040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4220 5.3690 26.1710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7630 6.1010 25.0380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0920 6.8390 25.0230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1910 5.9140 25.5220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4510 4.8340 24.4880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6130 4.6180 23.8070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5930 3.5270 22.8960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3900 2.8870 22.8630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9130 1.4840 21.8780 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3370 3.6590 23.9570 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9050 6.1560 23.9440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2480 6.9460 22.6920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0120 7.6900 22.2080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4010 7.5680 20.9980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2580 8.4040 20.8640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9510 9.1890 21.9350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1410 8.8450 23.1030 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7000 5.4650 24.0010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3340 4.7250 25.1220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8010 3.3840 22.0340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2840 2.4060 20.9740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4820 -1.3580 19.8950 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8560 -4.9720 23.3580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6850 -5.0540 24.8680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 52 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 51 1 0\n 9 10 2 0\n 9 11 2 0\n 9 12 1 0\n 12 13 2 0\n 12 50 1 0\n 13 14 1 0\n 14 15 2 0\n 15 16 1 0\n 15 50 1 0\n 16 17 1 0\n 17 18 1 0\n 17 49 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 20 48 1 0\n 21 22 2 0\n 21 23 2 0\n 21 24 1 0\n 24 25 2 0\n 24 47 1 0\n 25 26 1 0\n 26 27 2 0\n 27 28 1 0\n 28 29 1 0\n 28 47 2 0\n 29 30 2 0\n 30 31 1 0\n 30 39 1 0\n 31 32 1 0\n 32 33 1 0\n 33 34 2 0\n 33 38 1 0\n 34 35 1 0\n 35 36 2 0\n 36 37 1 0\n 36 38 1 0\n 39 40 1 0\n 39 46 2 0\n 40 41 1 0\n 41 42 2 0\n 41 45 1 0\n 42 43 1 0\n 43 44 2 0\n 44 45 1 0\n 46 47 1 0\n 48 49 1 0\n 51 52 1 0\nM CHG 1 17 1\nM END\n","name":"MAK-UNK-e05327b2-1","smiles":"O=C(CCl)N1CCN(S(=O)(=O)c2ccc(C[NH+]3CCN(S(=O)(=O)c4cccc5cc(CCc6ccc(Cl)s6)c(Cc6cccs6)cc45)CC3)s2)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4110,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26175]},{"id":199,"sdf_info":"PED-UNI-b79f0f51-1\n RDKit 3D\n\n 40 43 0 0 1 0 0 0 0 0999 V2000\n 5.6800 -3.5140 20.0380 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8010 -2.3320 20.2040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6540 -1.3800 19.0280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0200 -0.2390 19.0140 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0760 -1.8290 21.4800 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2140 -2.7690 22.6050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2150 -2.2730 23.6380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0400 -0.8430 23.9450 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3120 -0.4080 25.0810 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2780 -1.3060 26.2060 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1060 0.9420 25.5380 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8590 -0.5230 24.2930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1800 -1.6660 23.5670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4190 -1.7510 22.9400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3240 -0.7000 23.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9020 -0.8320 22.2300 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9950 0.4400 23.7690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9880 1.5860 23.8760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3490 2.8600 23.3480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4790 3.4480 24.4480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0460 4.8090 24.0990 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7930 5.2650 24.5290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0830 4.5470 25.1770 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3780 6.5310 24.2100 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0640 7.0100 24.6620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2890 7.5580 23.4740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3710 6.9060 22.2490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6610 7.4090 21.1630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8820 8.5520 21.3120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1680 9.0560 20.2190 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5260 10.0760 20.3330 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1930 8.4680 19.1500 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8020 9.2020 22.5390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5110 8.7010 23.6260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8960 5.7070 23.3040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7350 4.9150 22.3130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3420 3.7880 22.9320 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7580 0.5330 24.3990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2400 -0.0400 22.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2260 -0.3740 21.6430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 40 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 39 1 0\n 9 10 2 0\n 9 11 2 0\n 9 12 1 0\n 12 13 2 0\n 12 38 1 0\n 13 14 1 0\n 14 15 2 0\n 15 16 1 0\n 15 17 1 0\n 17 18 1 0\n 17 38 2 0\n 18 19 1 0\n 19 20 1 0\n 19 37 1 0\n 20 21 1 0\n 21 22 1 0\n 21 35 1 0\n 22 23 2 0\n 22 24 1 0\n 24 25 1 0\n 25 26 1 0\n 26 27 2 0\n 26 34 1 0\n 27 28 1 0\n 28 29 2 0\n 29 30 1 0\n 29 33 1 0\n 30 31 2 0\n 30 32 1 0\n 33 34 2 0\n 35 36 1 0\n 36 37 1 0\n 39 40 1 0\nM CHG 2 30 1 32 -1\nM END\n","name":"PED-UNI-b79f0f51-1","smiles":"O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)c(CC3CN(C(=O)NCc4ccc([N+](=O)[O-])cc4)CCO3)c2)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4111,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26159,26160]},{"id":200,"sdf_info":"MAK-UNK-8fdbca50-39\n RDKit 3D\n\n 40 43 0 0 1 0 0 0 0 0999 V2000\n 12.9970 4.5300 22.3260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9730 4.2640 23.4180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8880 5.4710 24.3370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6580 4.0180 22.8070 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7150 2.7940 21.9960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7180 3.8710 23.7920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8600 2.9450 24.6940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9200 2.7970 25.6790 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7050 2.1970 25.1100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0010 0.7670 24.6720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1900 -0.3260 25.5520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4360 -1.4150 24.7680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6960 -2.7540 25.2600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7430 -3.4980 24.7290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9930 -4.7820 25.2020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1940 -5.3220 26.2050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1460 -4.5780 26.7360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8960 -3.2940 26.2640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8940 -2.5820 26.7720 F 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3870 -1.0160 23.4600 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6250 -2.0290 22.1270 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4290 -1.2790 20.9140 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9660 -2.5540 22.1560 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4860 -3.3440 22.1870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9010 -4.5950 22.6300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9910 -5.6450 22.6770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6780 -5.4160 22.2780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2960 -4.2020 21.8540 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1600 -3.1770 21.8010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1240 0.3220 23.3800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5070 4.7900 23.8320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0150 6.2230 23.9080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8820 7.2390 23.8700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8990 6.9290 22.8190 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2430 7.9910 22.1920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4860 9.1210 22.5150 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2200 7.7160 21.1020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2000 9.0740 19.9510 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5750 5.5570 22.3920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7740 4.6260 22.5080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 1 0\n 4 5 1 0\n 4 6 1 0\n 6 7 2 0\n 6 31 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 10 30 2 0\n 11 12 2 0\n 12 13 1 0\n 12 20 1 0\n 13 14 2 0\n 13 18 1 0\n 14 15 1 0\n 15 16 2 0\n 16 17 1 0\n 17 18 2 0\n 18 19 1 0\n 20 21 1 0\n 20 30 1 0\n 21 22 2 0\n 21 23 2 0\n 21 24 1 0\n 24 25 2 0\n 24 29 1 0\n 25 26 1 0\n 26 27 2 0\n 27 28 1 0\n 28 29 2 0\n 31 32 1 0\n 31 40 1 0\n 32 33 1 0\n 33 34 1 0\n 34 35 1 0\n 34 39 1 0\n 35 36 2 0\n 35 37 1 0\n 37 38 1 0\n 39 40 1 0\nM CHG 2 4 1 8 1\nM END\n","name":"MAK-UNK-8fdbca50-39","smiles":"CC(C)[NH+](C)/C(=C/[NH2+]Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)C1CCN(C(=O)CCl)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4112,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26098]},{"id":201,"sdf_info":"DRV-UNK-64047f27-3\n RDKit 3D\n\n 31 34 0 0 1 0 0 0 0 0999 V2000\n 3.4670 -6.8020 29.4300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2900 -5.7990 29.5140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0060 -6.0850 29.6080 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2680 -7.4910 29.4380 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4950 -5.6580 30.8940 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8240 -5.1780 28.3380 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6020 -6.0640 27.4590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3140 -5.2570 26.3860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3450 -4.4750 25.6020 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0300 -3.7180 24.5450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3510 -3.3240 24.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9990 -2.6060 23.7260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3160 -2.2920 22.5550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0210 -1.5060 21.4560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0150 -0.6140 20.8680 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4010 0.6990 21.1340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7850 1.7010 20.8040 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6390 0.6800 21.8750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4080 1.7440 22.3390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5880 1.5150 23.0380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0080 0.2110 23.2760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2280 -0.8400 22.8070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0460 -0.6060 22.1110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9950 -2.6820 22.3650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3560 -3.3980 23.3710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7030 -3.8990 23.1620 S 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7170 -2.8540 23.9310 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3810 -3.9180 21.7580 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5280 -5.2180 23.7120 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5730 -3.5860 26.4830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8580 -4.3930 27.5550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 3 5 2 0\n 3 6 1 0\n 6 7 1 0\n 6 31 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 9 30 1 0\n 10 11 2 0\n 10 25 1 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 13 24 1 0\n 14 15 1 0\n 14 23 1 0\n 15 16 1 0\n 16 17 2 0\n 16 18 1 0\n 18 19 1 0\n 18 23 2 0\n 19 20 2 0\n 20 21 1 0\n 21 22 2 0\n 22 23 1 0\n 24 25 2 0\n 25 26 1 0\n 26 27 1 0\n 26 28 2 0\n 26 29 2 0\n 30 31 1 0\nM CHG 1 9 1\nM END\n","name":"DRV-UNK-64047f27-3","smiles":"C=CS(=O)(=O)N1CC[NH+](c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4107,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26148,26149]},{"id":202,"sdf_info":"JAN-GHE-bf40f168-3\n RDKit 3D\n\n 35 38 0 0 1 0 0 0 0 0999 V2000\n 13.5910 5.1220 23.1000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0450 3.9560 22.9220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8920 3.5130 23.8080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5190 4.2180 24.7040 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2650 2.2820 23.5780 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1540 1.7280 24.3510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3800 0.2300 24.3030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1600 -0.6240 23.9990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1520 -0.7540 22.5440 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0850 -2.0470 22.0110 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1710 -2.3820 23.0710 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8690 -3.2060 21.6680 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1880 -1.5210 20.6160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5120 -0.3190 19.9930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5080 0.4190 20.4750 F 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8050 0.1180 18.8770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7630 -0.6560 18.3780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4330 -1.8590 18.9930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1450 -2.2880 20.1090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8250 -3.4560 20.7070 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7100 -4.5630 20.6220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0000 -5.8170 21.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6440 -5.6630 22.5750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8760 -6.8350 23.0180 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2830 -6.8450 24.2860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5100 -5.7590 25.1250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9280 -5.7520 26.3880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1320 -6.8180 26.7950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5010 -6.8020 28.1780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0270 -6.7900 29.2150 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9440 -7.8740 25.9090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5130 -7.8650 24.6950 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5680 -1.0490 22.2970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3190 -0.0280 23.1340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6110 1.3270 22.5280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 5 35 1 0\n 6 7 1 0\n 7 8 1 0\n 7 34 1 0\n 8 9 1 0\n 9 10 1 0\n 9 33 1 0\n 10 11 2 0\n 10 12 2 0\n 10 13 1 0\n 13 14 2 0\n 13 19 1 0\n 14 15 1 0\n 14 16 1 0\n 16 17 2 0\n 17 18 1 0\n 18 19 2 0\n 19 20 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 1 0\n 24 25 1 0\n 25 26 2 0\n 25 32 1 0\n 26 27 1 0\n 27 28 2 0\n 28 29 1 0\n 28 31 1 0\n 29 30 3 0\n 31 32 2 0\n 33 34 1 0\n 34 35 1 0\nM END\n","name":"JAN-GHE-bf40f168-3","smiles":"C=CC(=O)N1CC2CN(S(=O)(=O)c3c(F)cccc3OCCCNc3ccc(C#N)cn3)CC2C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4113,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26098,26119,26127]},{"id":203,"sdf_info":"MAK-UNK-8fdbca50-2\n RDKit 3D\n\n 40 43 0 0 1 0 0 0 0 0999 V2000\n 9.9080 0.9160 21.4100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6380 0.2070 22.5390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8680 -1.2470 22.1590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5260 -1.9620 22.0500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0680 -2.9640 22.9400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8370 -3.3450 22.4920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0050 -4.3600 23.1080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2150 -5.1860 22.3150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4180 -6.1610 22.9050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4090 -6.3090 24.2880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1980 -5.4830 25.0810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9960 -4.5090 24.4910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7520 -3.7190 25.2500 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5400 -2.6020 21.3820 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1120 -2.7240 20.4860 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1980 -3.8520 19.5960 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9980 -2.9030 21.3810 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8830 -1.2700 19.5590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6780 -0.0600 20.2140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4950 1.1020 19.4720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5220 1.0260 18.0830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7220 -0.1500 17.4700 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9000 -1.2820 18.1680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5670 -1.7490 21.0920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9760 0.8850 22.7820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6070 0.3230 24.0450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7710 2.3320 22.9390 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4030 3.2700 22.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9910 2.8060 23.9610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4760 2.0400 24.7270 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7790 4.3030 24.1240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8300 4.5130 25.2950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6090 5.9870 25.6020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8730 6.7420 25.6170 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9840 7.8300 26.4860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0630 8.1270 27.1960 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2710 8.6370 26.5340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3710 7.9300 27.7420 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0270 6.4070 24.7660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1230 4.9110 24.4980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 25 1 0\n 3 4 1 0\n 4 5 1 0\n 4 24 2 0\n 5 6 2 0\n 6 7 1 0\n 6 14 1 0\n 7 8 2 0\n 7 12 1 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 14 15 1 0\n 14 24 1 0\n 15 16 2 0\n 15 17 2 0\n 15 18 1 0\n 18 19 2 0\n 18 23 1 0\n 19 20 1 0\n 20 21 2 0\n 21 22 1 0\n 22 23 2 0\n 25 26 1 0\n 25 27 1 0\n 27 28 1 0\n 27 29 1 0\n 29 30 2 0\n 29 31 1 0\n 31 32 1 0\n 31 40 1 0\n 32 33 1 0\n 33 34 1 0\n 34 35 1 0\n 34 39 1 0\n 35 36 2 0\n 35 37 1 0\n 37 38 1 0\n 39 40 1 0\nM END\n","name":"MAK-UNK-8fdbca50-2","smiles":"CC(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)C(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4114,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26098]},{"id":204,"sdf_info":"MAK-UNK-8fdbca50-26\n RDKit 3D\n\n 40 43 0 0 0 0 0 0 0 0999 V2000\n 3.7790 2.1930 19.8920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3000 0.9100 20.3840 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7660 0.9000 20.2680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3080 -0.4280 20.7880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3020 -0.5610 21.7870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5040 -1.8990 21.9550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4490 -2.4880 22.8810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0190 -3.5300 23.6950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9020 -4.1180 24.5960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2130 -3.6630 24.6830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6430 -2.6210 23.8680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7610 -2.0340 22.9670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2670 -0.8980 22.0930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6730 -0.6170 22.4190 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0010 0.5140 23.1200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1480 0.7430 23.3860 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9110 1.4790 23.5590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5720 2.5940 24.3570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5790 3.6670 24.7810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6930 4.0650 23.6750 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2440 5.3880 23.6310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5810 6.1650 24.4810 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3270 5.8420 22.5060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4060 7.2710 23.0320 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2610 3.1440 22.6110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3200 2.0950 22.2990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7270 -1.5500 21.9940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6350 -0.8630 20.9870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5430 -1.9770 23.2030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6620 -2.5660 21.1070 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5550 -4.2480 20.9690 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8640 -4.5860 19.7520 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8790 -4.8120 20.9420 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6800 -4.8860 22.3300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9020 -6.1970 22.7380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2020 -6.7070 23.8260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2900 -5.8880 24.4850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0900 -4.6260 24.0760 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7550 -4.1170 23.0290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9210 -1.6790 20.3790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 4 40 2 0\n 5 6 2 0\n 6 7 1 0\n 6 30 1 0\n 7 8 2 0\n 7 12 1 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 14 27 1 0\n 15 16 2 0\n 15 17 1 0\n 17 18 1 0\n 17 26 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 20 25 1 0\n 21 22 2 0\n 21 23 1 0\n 23 24 1 0\n 25 26 1 0\n 27 28 1 0\n 27 29 1 0\n 30 31 1 0\n 30 40 1 0\n 31 32 2 0\n 31 33 2 0\n 31 34 1 0\n 34 35 2 0\n 34 39 1 0\n 35 36 1 0\n 36 37 2 0\n 37 38 1 0\n 38 39 2 0\nM CHG 1 2 1\nM END\n","name":"MAK-UNK-8fdbca50-26","smiles":"C[NH2+]Cc1cc(-c2ccccc2CN(C(=O)C2CCN(C(=O)CCl)CC2)C(C)C)n(S(=O)(=O)c2cccnc2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4115,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26098]},{"id":205,"sdf_info":"PAU-UNI-f4334617-1\n RDKit 3D\n\n 28 30 0 0 1 0 0 0 0 0999 V2000\n 13.9010 5.0020 24.0150 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7340 4.9050 22.8810 S 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4890 3.5230 22.5610 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1570 5.6050 21.6960 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2720 5.6280 23.4900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2950 6.2680 24.7230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1490 6.8740 25.2280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9760 6.8480 24.4810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9220 6.1920 23.2560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0820 5.5920 22.7720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6960 6.1830 22.5720 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2290 5.0150 21.8130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7250 3.7440 22.4820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3630 2.5440 21.6230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8510 2.4100 21.5520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4880 1.2510 20.6380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9540 1.5240 19.2140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4990 0.3490 18.3590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1090 -0.9720 18.8090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0280 -1.1460 20.2690 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8730 -2.4420 20.7760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8120 -3.3770 20.0260 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7820 -2.6650 22.2770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2450 -4.3320 22.5970 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 -0.0180 21.2130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8470 7.3880 22.5930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1140 8.2820 23.7950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7230 7.5490 24.9840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 2 0\n 2 5 1 0\n 5 6 2 0\n 5 10 1 0\n 6 7 1 0\n 7 8 2 0\n 8 9 1 0\n 8 28 1 0\n 9 10 2 0\n 9 11 1 0\n 11 12 1 0\n 11 26 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 25 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 20 25 1 0\n 21 22 2 0\n 21 23 1 0\n 23 24 1 0\n 26 27 1 0\n 27 28 1 0\nM END\n","name":"PAU-UNI-f4334617-1","smiles":"NS(=O)(=O)c1ccc2c(c1)N(CCCCC1CCCN(C(=O)CCl)C1)CCC2","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4116,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26125]},{"id":206,"sdf_info":"DAV-CRI-f9b12666-7\n RDKit 3D\n\n 42 45 0 0 1 0 0 0 0 0999 V2000\n 1.8440 -7.8070 25.4070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5360 -7.4360 24.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0330 -8.2930 23.0220 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9860 -7.6270 24.2490 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6600 -6.3220 24.1900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6930 -6.3360 23.0740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9550 -4.9120 22.6100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6840 -4.0590 23.3960 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5250 -4.5360 21.5550 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3510 -6.0490 25.5160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2470 -6.8320 26.4190 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0920 -4.9080 25.6800 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7600 -4.6440 26.9630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2400 -4.9880 26.8920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9880 -3.9830 26.0290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8550 -2.5820 26.6070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5550 -1.6250 25.6540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8900 -0.3790 25.8820 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5210 0.2870 24.8550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0190 1.5790 24.7050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6310 2.0130 23.5310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1440 3.3630 23.3890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9240 3.6900 22.2850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4130 4.9870 22.1570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1200 5.9400 23.1260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5950 7.1970 23.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3390 5.6010 24.2260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9780 6.7980 25.4360 S 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9880 8.0650 25.2660 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6180 7.2440 25.2790 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1460 6.2230 26.7460 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8460 4.3080 24.3650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7810 1.1790 22.4300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3050 -0.1190 22.5160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7100 -0.4710 23.7180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0520 -1.9950 24.0690 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4020 -2.1470 26.7510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5380 -3.2220 27.2720 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4590 -2.8910 28.1000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7490 -3.7560 28.5340 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1860 -1.4370 28.4500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2880 -1.3540 29.9840 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 5 10 1 0\n 6 7 1 0\n 7 8 1 0\n 7 9 2 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 38 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 37 1 0\n 17 18 2 0\n 17 36 1 0\n 18 19 1 0\n 19 20 2 0\n 19 35 1 0\n 20 21 1 0\n 21 22 1 0\n 21 33 2 0\n 22 23 2 0\n 22 32 1 0\n 23 24 1 0\n 24 25 2 0\n 25 26 1 0\n 25 27 1 0\n 27 28 1 0\n 27 32 2 0\n 28 29 1 0\n 28 30 2 0\n 28 31 2 0\n 33 34 1 0\n 34 35 2 0\n 35 36 1 0\n 37 38 1 0\n 38 39 1 0\n 39 40 2 0\n 39 41 1 0\n 41 42 1 0\nM END\n","name":"DAV-CRI-f9b12666-7","smiles":"CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3cc(-c4ccc(O)c(S(N)(=O)=O)c4)ccc3s2)CN1C(=O)CCl","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4117,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26093,26125,26142]},{"id":207,"sdf_info":"MAK-UNK-702fb7d3-12\n RDKit 3D\n\n 43 48 0 0 1 0 0 0 0 0999 V2000\n 8.3510 5.5670 25.5050 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7850 4.4740 25.2690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8500 3.2760 25.2360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5430 2.8090 23.5460 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1510 4.3020 25.0240 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1280 5.3980 25.0340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9540 5.2770 23.7630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7980 6.3350 23.4620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6010 6.3080 22.3270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5580 5.2040 21.4800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7110 4.1430 21.7810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9080 4.1640 22.9160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9980 2.9840 23.2210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6850 1.6630 22.9110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0010 1.4530 23.3080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6290 0.2460 23.0240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9410 -0.7530 22.3430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6250 -0.5440 21.9460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9960 0.6640 22.2300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6700 0.8530 21.8210 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0530 -0.0840 20.8720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6160 -1.3440 21.6120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0330 -1.7010 22.9170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4260 -2.8880 23.2040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5820 -3.6250 24.4430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5590 -5.0150 24.4330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7100 -5.7220 25.6220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8820 -5.0380 26.8210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9040 -3.6470 26.8310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7540 -2.9400 25.6430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7750 -1.6100 25.6530 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6560 -3.2420 22.1300 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7110 -4.6420 22.0320 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8620 -4.5670 20.8720 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5690 -5.7940 21.9270 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7280 -4.7790 23.4620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4880 -6.0320 24.0150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7030 -6.1410 25.1580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1730 -4.9850 25.7230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4150 -3.7860 25.1750 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1700 -3.6610 24.0730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7610 -2.3080 21.1400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7650 3.0050 24.7200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 43 1 0\n 6 7 1 0\n 7 8 1 0\n 7 12 2 0\n 8 9 2 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 43 1 0\n 14 15 2 0\n 14 19 1 0\n 15 16 1 0\n 16 17 2 0\n 17 18 1 0\n 18 19 2 0\n 19 20 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 22 42 2 0\n 23 24 2 0\n 24 25 1 0\n 24 32 1 0\n 25 26 2 0\n 25 30 1 0\n 26 27 1 0\n 27 28 2 0\n 28 29 1 0\n 29 30 2 0\n 30 31 1 0\n 32 33 1 0\n 32 42 1 0\n 33 34 2 0\n 33 35 2 0\n 33 36 1 0\n 36 37 2 0\n 36 41 1 0\n 37 38 1 0\n 38 39 2 0\n 39 40 1 0\n 40 41 2 0\nM END\n","name":"MAK-UNK-702fb7d3-12","smiles":"O=C(CCl)N1Cc2ccccc2C(c2ccccc2NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4118,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26103]},{"id":208,"sdf_info":"MAK-UNK-702fb7d3-8\n RDKit 3D\n\n 43 48 0 0 1 0 0 0 0 0999 V2000\n 6.7960 2.0140 21.1760 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2310 2.8150 21.9570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2900 3.7840 22.6540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7730 5.4550 22.2760 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6040 2.8560 22.2270 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4720 1.8990 21.5290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7130 1.6840 22.3790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3040 0.4270 22.4580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7680 -0.7350 21.7340 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6140 -1.8630 22.6640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2700 -2.5430 22.4210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7120 -3.5500 23.2440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5180 -3.8920 22.6800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6110 -4.8990 23.1960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8630 -5.6760 22.3180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9940 -6.6420 22.8130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8720 -6.8310 24.1860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6200 -6.0540 25.0640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4890 -5.0870 24.5700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2050 -4.3440 25.4100 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3390 -3.1200 21.5650 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9930 -3.1880 20.5440 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1240 -4.3100 19.6510 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7980 -3.3390 21.3330 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8930 -1.7180 19.6170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3000 -0.5910 20.1750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2210 0.5830 19.4340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7410 0.6020 18.1430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3100 -0.4960 17.6230 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3950 -1.6380 18.3220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4060 -2.2870 21.3860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4400 0.2510 23.2420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0000 1.3080 23.9500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4030 2.5560 23.8670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2660 2.7440 23.0900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6100 4.1110 23.0040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0090 5.0650 24.1180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9780 6.0350 23.8810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3410 6.9050 24.9040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7350 6.8030 26.1520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7680 5.8310 26.3770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3970 4.9540 25.3620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1290 3.8360 23.1940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 43 1 0\n 6 7 1 0\n 7 8 1 0\n 7 35 2 0\n 8 9 1 0\n 8 32 2 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 11 31 2 0\n 12 13 2 0\n 13 14 1 0\n 13 21 1 0\n 14 15 2 0\n 14 19 1 0\n 15 16 1 0\n 16 17 2 0\n 17 18 1 0\n 18 19 2 0\n 19 20 1 0\n 21 22 1 0\n 21 31 1 0\n 22 23 2 0\n 22 24 2 0\n 22 25 1 0\n 25 26 2 0\n 25 30 1 0\n 26 27 1 0\n 27 28 2 0\n 28 29 1 0\n 29 30 2 0\n 32 33 1 0\n 33 34 2 0\n 34 35 1 0\n 35 36 1 0\n 36 37 1 0\n 36 43 1 0\n 37 38 2 0\n 37 42 1 0\n 38 39 1 0\n 39 40 2 0\n 40 41 1 0\n 41 42 2 0\nM CHG 1 9 1\nM END\n","name":"MAK-UNK-702fb7d3-8","smiles":"O=C(CCl)N1Cc2c([NH2+]Cc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)cccc2C(c2ccccc2)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4119,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26103]},{"id":209,"sdf_info":"MAK-UNK-c44f4be0-5\n RDKit 3D\n\n 32 33 0 0 1 0 0 0 0 0999 V2000\n 6.6890 -5.5250 20.8040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4000 -4.1260 21.3230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5110 -3.4790 20.8410 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1530 -3.6040 22.3410 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8730 -2.2510 22.8430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0120 -1.2500 21.7070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0370 -1.1840 21.0870 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9660 -0.4240 21.3910 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0990 0.5440 20.2930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7760 1.2620 20.0860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7390 1.8250 19.9250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0330 2.7510 19.6590 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8610 -1.9050 23.9460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9690 -3.0730 24.9130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0770 -3.9120 24.8520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1800 -4.9810 25.7360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1730 -5.1970 26.6710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2690 -6.2340 27.5300 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0630 -4.3610 26.7360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9640 -3.2940 25.8500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2840 -0.4370 24.8340 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1960 0.6720 23.9200 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9860 -0.6980 25.4000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3350 -0.0760 26.0270 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7080 -0.3140 25.5590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0160 0.6150 24.3970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2840 0.1510 23.6980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2640 -1.0110 22.9340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4260 -1.4320 22.2970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5970 -0.6930 22.4270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6060 0.4660 23.1920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4500 0.8980 23.8340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 5 13 1 0\n 6 7 2 0\n 6 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 3 0\n 11 12 1 0\n 13 14 1 0\n 13 21 1 0\n 14 15 2 0\n 14 20 1 0\n 15 16 1 0\n 16 17 2 0\n 17 18 1 0\n 17 19 1 0\n 19 20 2 0\n 21 22 2 0\n 21 23 2 0\n 21 24 1 0\n 24 25 1 0\n 25 26 1 0\n 26 27 1 0\n 27 28 2 0\n 27 32 1 0\n 28 29 1 0\n 29 30 2 0\n 30 31 1 0\n 31 32 2 0\nM END\n","name":"MAK-UNK-c44f4be0-5","smiles":"CC(=O)NC(C(=O)NCC#CBr)C(c1ccc(O)cc1)S(=O)(=O)NCCc1ccccc1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4120,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26090,26140]},{"id":210,"sdf_info":"MAK-UNK-8fdbca50-40\n RDKit 3D\n\n 40 43 0 0 1 0 0 0 0 0999 V2000\n 11.8850 0.6680 25.2690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9430 0.1360 24.2020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6190 0.8780 24.2790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5620 0.3460 22.8300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0320 -0.0400 22.8720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8640 -0.4920 21.8440 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8650 -1.8890 22.3000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4710 -2.4830 22.1210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9080 -3.4880 22.9440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6630 -3.7400 22.4480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7330 -4.7140 22.9880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8960 -5.4220 22.1340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0040 -6.3570 22.6510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9500 -6.5810 24.0230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7870 -5.8720 24.8770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6790 -4.9380 24.3600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4800 -4.2590 25.1770 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4590 -2.9180 21.3740 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0500 -2.8720 20.4400 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0640 -3.9580 19.4950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9010 -2.9980 21.2990 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9700 -1.3590 19.5840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9570 -0.1650 20.2960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8940 1.0440 19.6110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8450 1.0280 18.2210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8580 -0.1340 17.5520 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9190 -1.3100 18.1950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5600 -2.1400 21.1540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4330 1.8080 22.4340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7880 2.1140 21.4700 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1220 2.8820 23.2600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6100 3.9620 22.3040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2480 5.1350 23.0360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4400 5.5710 24.1860 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4530 6.9260 24.5280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1100 7.7000 23.8880 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6340 7.4200 25.7090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5950 7.2750 27.2000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6180 4.6540 24.9930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0650 3.5030 24.1630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 1 0\n 4 5 1 0\n 4 6 1 0\n 4 29 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 28 2 0\n 9 10 2 0\n 10 11 1 0\n 10 18 1 0\n 11 12 2 0\n 11 16 1 0\n 12 13 1 0\n 13 14 2 0\n 14 15 1 0\n 15 16 2 0\n 16 17 1 0\n 18 19 1 0\n 18 28 1 0\n 19 20 2 0\n 19 21 2 0\n 19 22 1 0\n 22 23 2 0\n 22 27 1 0\n 23 24 1 0\n 24 25 2 0\n 25 26 1 0\n 26 27 2 0\n 29 30 2 0\n 29 31 1 0\n 31 32 1 0\n 31 40 1 0\n 32 33 1 0\n 33 34 1 0\n 34 35 1 0\n 34 39 1 0\n 35 36 2 0\n 35 37 1 0\n 37 38 1 0\n 39 40 1 0\nM CHG 1 6 1\nM END\n","name":"MAK-UNK-8fdbca50-40","smiles":"CC(C)C(C)([NH2+]Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)C(=O)C1CCN(C(=O)CCl)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4121,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26098]},{"id":211,"sdf_info":"MAK-UNK-8fdbca50-36\n RDKit 3D\n\n 40 43 0 0 1 0 0 0 0 0999 V2000\n 6.6080 7.5690 21.4430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3430 7.3670 22.7580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4690 7.8450 23.9060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6470 5.9400 22.9350 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5900 4.9350 22.7510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9150 5.5460 23.2720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7780 6.3660 23.4220 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2300 4.0700 23.4550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7010 3.9670 23.8320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1630 2.5270 24.0070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6460 1.6340 22.9550 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4320 0.5460 22.5520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0350 -0.1970 21.6980 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7870 0.3070 23.1970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6060 -1.0430 22.3760 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3370 1.8380 22.3110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2580 1.2130 20.9820 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9040 0.6820 20.7700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8020 -0.7110 21.3810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3620 -1.0930 22.6240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0530 -2.4100 22.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4400 -3.2110 23.9430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7280 -4.5620 23.7800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1000 -5.3310 24.8780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1830 -4.7480 26.1390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8950 -3.3980 26.3020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5230 -2.6290 25.2040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2480 -1.3370 25.3600 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3210 -2.8210 21.7180 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7090 -4.3820 21.4980 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8010 -4.3880 20.3800 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7940 -5.2920 21.2390 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8640 -4.8810 22.9350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6940 -6.2360 23.1980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0190 -6.6350 24.3470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5260 -5.6610 25.2110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7000 -4.3590 24.9390 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3480 -3.9560 23.8360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1590 -1.7930 20.8340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0460 3.3220 22.1440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 1 0\n 4 5 1 0\n 4 6 1 0\n 6 7 2 0\n 6 8 1 0\n 8 9 1 0\n 8 40 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 11 16 1 0\n 12 13 2 0\n 12 14 1 0\n 14 15 1 0\n 16 17 1 0\n 16 40 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 19 39 2 0\n 20 21 2 0\n 21 22 1 0\n 21 29 1 0\n 22 23 2 0\n 22 27 1 0\n 23 24 1 0\n 24 25 2 0\n 25 26 1 0\n 26 27 2 0\n 27 28 1 0\n 29 30 1 0\n 29 39 1 0\n 30 31 2 0\n 30 32 2 0\n 30 33 1 0\n 33 34 2 0\n 33 38 1 0\n 34 35 1 0\n 35 36 2 0\n 36 37 1 0\n 37 38 2 0\nM END\n","name":"MAK-UNK-8fdbca50-36","smiles":"CC(C)N(C)C(=O)C1CCN(C(=O)CCl)C(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4122,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26098]},{"id":214,"sdf_info":"MAK-UNK-af83ef51-18\n RDKit 3D\n\n 38 41 0 0 0 0 0 0 0 0999 V2000\n 12.9270 -0.7190 22.4830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5980 -1.2530 22.9950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5290 -2.5450 23.5060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3110 -3.0310 23.9720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1770 -2.2270 23.9260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9960 -2.7000 24.3790 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3090 -3.6080 23.6530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9940 -3.3320 22.3270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2870 -4.2800 21.5950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9790 -4.0210 20.3070 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8930 -5.4870 22.1640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2140 -5.7490 23.4920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9220 -4.8090 24.2350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2450 -5.0710 25.5700 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5970 -4.7850 26.0700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2790 -5.6070 26.4320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6270 -5.8960 27.7480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6590 -6.4270 28.5940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0810 -6.7940 30.2420 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1250 -8.0450 30.2700 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6970 -5.6410 30.8480 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8920 -7.1430 30.9760 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4240 -6.6440 28.1190 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1020 -6.3600 26.8480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0250 -5.8480 26.0200 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2570 -0.9360 23.4120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0160 -0.0590 23.3600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8660 0.4990 22.0090 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8390 -0.6380 21.0740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6390 -0.1860 19.6350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5680 0.8180 19.5290 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7910 0.8440 18.3660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0050 0.0590 17.4840 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6750 1.8660 18.2190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6790 1.8730 19.6950 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2760 1.7830 20.6010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5730 1.2040 21.9760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4700 -0.4420 22.9420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 38 1 0\n 3 4 1 0\n 4 5 2 0\n 5 6 1 0\n 5 26 1 0\n 6 7 1 0\n 7 8 2 0\n 7 13 1 0\n 8 9 1 0\n 9 10 1 0\n 9 11 2 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 14 15 1 0\n 14 16 1 0\n 16 17 2 0\n 16 25 1 0\n 17 18 1 0\n 18 19 1 0\n 18 23 2 0\n 19 20 1 0\n 19 21 2 0\n 19 22 2 0\n 23 24 1 0\n 24 25 2 0\n 26 27 1 0\n 26 38 2 0\n 27 28 1 0\n 28 29 1 0\n 28 37 1 0\n 29 30 1 0\n 30 31 1 0\n 31 32 1 0\n 31 36 1 0\n 32 33 2 0\n 32 34 1 0\n 34 35 1 0\n 36 37 1 0\nM CHG 1 28 1\nM END\n","name":"MAK-UNK-af83ef51-18","smiles":"Cc1ccc(Oc2cc(O)ccc2N(C)c2cc(S(N)(=O)=O)ncn2)c(C[NH+]2CCN(C(=O)CCl)CC2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4124,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26090,26091,26093,26097,26098,26103,26119]},{"id":212,"sdf_info":"MAK-UNK-702fb7d3-16\n RDKit 3D\n\n 43 48 0 0 1 0 0 0 0 0999 V2000\n 8.4300 5.6720 25.5020 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8360 4.5670 25.2690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8720 3.3920 25.2500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9980 3.3160 26.7980 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1960 4.3600 25.0160 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1990 5.4320 25.0140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0130 5.2840 23.7370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8800 6.3200 23.4240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6740 6.2670 22.2840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5980 5.1600 21.4440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7280 4.1210 21.7570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9340 4.1690 22.8970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9980 3.0130 23.2150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6500 1.6730 22.9080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9920 1.4690 23.2090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5900 0.2440 22.9270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8440 -0.7750 22.3460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5010 -0.5710 22.0460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9050 0.6530 22.3270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5510 0.8370 22.0170 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8990 -0.0340 21.0290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4220 -1.3110 21.7140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9170 -1.8020 22.9460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2400 -2.9580 23.2010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4390 -3.8000 24.3650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3630 -4.4840 24.9200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5540 -5.2930 26.0350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8210 -5.4160 26.5970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8970 -4.7320 26.0420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7060 -3.9230 24.9260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7350 -3.2690 24.3950 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3540 -3.1660 22.1800 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2900 -4.4760 22.0680 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8050 -4.5860 20.7170 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9800 -5.6860 22.4310 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9480 -4.2270 23.1470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9220 -5.1640 23.1980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8500 -4.9640 24.0610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8310 -3.8240 24.8590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8300 -2.9320 24.7960 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8720 -3.1070 23.9700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4530 -2.1660 21.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7760 3.0470 24.7160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 43 1 0\n 6 7 1 0\n 7 8 1 0\n 7 12 2 0\n 8 9 2 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 43 1 0\n 14 15 2 0\n 14 19 1 0\n 15 16 1 0\n 16 17 2 0\n 17 18 1 0\n 18 19 2 0\n 19 20 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 22 42 2 0\n 23 24 2 0\n 24 25 1 0\n 24 32 1 0\n 25 26 2 0\n 25 30 1 0\n 26 27 1 0\n 27 28 2 0\n 28 29 1 0\n 29 30 2 0\n 30 31 1 0\n 32 33 1 0\n 32 42 1 0\n 33 34 2 0\n 33 35 2 0\n 33 36 1 0\n 36 37 2 0\n 36 41 1 0\n 37 38 1 0\n 38 39 2 0\n 39 40 1 0\n 40 41 2 0\nM END\n","name":"MAK-UNK-702fb7d3-16","smiles":"O=C(CCl)N1Cc2ccccc2C(c2ccccc2NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4118,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26103]},{"id":213,"sdf_info":"MAK-UNK-8fdbca50-41\n RDKit 3D\n\n 40 43 0 0 0 0 0 0 0 0999 V2000\n 12.7040 2.8680 23.3160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4960 2.0400 23.4470 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2620 2.6320 23.5020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2760 1.9560 23.6090 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1420 4.1460 23.4270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6740 4.4840 23.2030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4240 5.9860 23.1930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1080 6.6660 24.3050 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5060 7.7990 24.8580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4580 8.1930 24.4260 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1780 8.5320 26.0080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8160 10.2710 25.8950 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3910 6.2100 24.8660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5440 4.6980 24.7880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6130 0.5760 23.5200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5270 0.1320 24.9710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9490 0.1450 22.9360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5210 -0.0410 22.7530 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7380 -1.4920 22.6720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4070 -2.1930 22.4220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8840 -3.2450 23.2110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6900 -3.5910 22.6520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8140 -4.6390 23.1400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0600 -5.3880 22.2440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2200 -6.3930 22.7120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1340 -6.6490 24.0770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8880 -5.8990 24.9740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7280 -4.8940 24.5060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4490 -4.1770 25.3640 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4740 -2.7780 21.5730 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1140 -2.8350 20.5700 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2260 -3.9550 19.6720 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9300 -2.9840 21.3760 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0090 -1.3620 19.6510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0010 -0.1370 20.3110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9180 1.0400 19.5750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8430 0.9640 18.1880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8520 -0.2270 17.5700 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9320 -1.3730 18.2620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5200 -1.9140 21.4120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 15 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 5 14 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 13 1 0\n 9 10 2 0\n 9 11 1 0\n 11 12 1 0\n 13 14 1 0\n 15 16 1 0\n 15 17 1 0\n 15 18 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 20 40 2 0\n 21 22 2 0\n 22 23 1 0\n 22 30 1 0\n 23 24 2 0\n 23 28 1 0\n 24 25 1 0\n 25 26 2 0\n 26 27 1 0\n 27 28 2 0\n 28 29 1 0\n 30 31 1 0\n 30 40 1 0\n 31 32 2 0\n 31 33 2 0\n 31 34 1 0\n 34 35 2 0\n 34 39 1 0\n 35 36 1 0\n 36 37 2 0\n 37 38 1 0\n 38 39 2 0\nM END\n","name":"MAK-UNK-8fdbca50-41","smiles":"CN(C(=O)C1CCN(C(=O)CCl)CC1)C(C)(C)NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4123,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26098]},{"id":215,"sdf_info":"MAK-UNK-af83ef51-17\n RDKit 3D\n\n 32 34 0 0 1 0 0 0 0 0999 V2000\n 13.9030 6.2710 21.9940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9560 5.3010 22.6840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8490 5.7930 23.3660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9930 4.8930 23.9910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7800 5.4160 24.7410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1340 6.4750 23.9510 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3580 5.8090 22.8920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6010 6.8080 22.0290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9180 7.8200 22.8500 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7060 8.3460 22.3880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1250 9.1730 23.0350 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1250 7.8700 21.0660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9010 9.2620 19.9800 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4520 8.2890 24.1390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2250 7.1950 24.8590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2270 3.5220 23.9410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3420 3.0570 23.2510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5890 1.6800 23.1950 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4800 0.7270 23.3470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4800 -0.2420 22.1760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6390 -1.2140 22.3230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1710 -1.0130 22.1560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1080 -0.5370 21.3970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9120 -1.2470 21.3810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7900 -2.4190 22.1200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2930 -3.3050 22.0980 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2660 -2.6630 23.1890 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7080 -3.2280 20.7850 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5460 -4.6830 22.4310 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8540 -2.8960 22.8800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0490 -2.1860 22.8950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2140 3.9360 22.6180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 32 1 0\n 3 4 1 0\n 4 5 1 0\n 4 16 2 0\n 5 6 1 0\n 6 7 1 0\n 6 15 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 9 14 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 14 15 1 0\n 16 17 1 0\n 17 18 1 0\n 17 32 2 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 20 22 1 0\n 22 23 2 0\n 22 31 1 0\n 23 24 1 0\n 24 25 2 0\n 25 26 1 0\n 25 30 1 0\n 26 27 1 0\n 26 28 2 0\n 26 29 2 0\n 30 31 2 0\nM CHG 1 6 1\nM END\n","name":"MAK-UNK-af83ef51-17","smiles":"Cc1cc(C[NH+]2CCN(C(=O)CCl)CC2)cc(NCC(C)c2ccc(S(N)(=O)=O)cc2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4125,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26090,26091,26093,26097,26098,26103,26119]},{"id":216,"sdf_info":"MAK-UNK-8fdbca50-12\n RDKit 3D\n\n 40 43 0 0 1 0 0 0 0 0999 V2000\n 4.7020 2.4510 21.6520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2270 2.4720 20.2790 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9190 1.1960 19.6170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7650 0.0860 20.2340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9630 0.2900 20.9600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4060 -0.9450 21.3290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6120 -1.2040 22.0860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6440 -2.2840 22.9630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7990 -2.5390 23.6960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9120 -1.7170 23.5500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8710 -0.6410 22.6710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0920 0.2510 22.5180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3520 -0.5950 22.6100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1000 1.2590 23.5880 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4020 0.8610 24.9700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8260 2.5690 23.2960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5800 2.8940 22.1680 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8350 3.6120 24.4030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6890 4.7800 23.9330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7010 5.9260 24.9360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3510 6.2370 25.4330 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0580 7.5620 25.7650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8960 8.4120 25.6420 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6760 7.9280 26.2820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4610 7.5790 25.0280 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2940 5.2250 25.5940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4060 4.1130 24.5600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7200 -0.3770 21.9340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6890 0.6560 21.0960 F 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5140 -1.8730 20.8640 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6460 -3.5440 21.0870 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7920 -4.2220 20.1460 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0120 -3.9500 20.8750 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1640 -3.9530 22.7080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7700 -5.0230 23.3580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3850 -5.3480 24.6540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3950 -4.5910 25.2720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8220 -3.5630 24.6290 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1810 -3.2330 23.3790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5000 -1.2590 20.1850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 4 40 2 0\n 5 6 2 0\n 6 7 1 0\n 6 30 1 0\n 7 8 2 0\n 7 28 1 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 1 0\n 11 28 2 0\n 12 13 1 0\n 12 14 1 0\n 14 15 1 0\n 14 16 1 0\n 16 17 2 0\n 16 18 1 0\n 18 19 1 0\n 18 27 1 0\n 19 20 1 0\n 20 21 1 0\n 21 22 1 0\n 21 26 1 0\n 22 23 2 0\n 22 24 1 0\n 24 25 1 0\n 26 27 1 0\n 28 29 1 0\n 30 31 1 0\n 30 40 1 0\n 31 32 2 0\n 31 33 2 0\n 31 34 1 0\n 34 35 2 0\n 34 39 1 0\n 35 36 1 0\n 36 37 2 0\n 37 38 1 0\n 38 39 2 0\nM CHG 1 2 1\nM END\n","name":"MAK-UNK-8fdbca50-12","smiles":"C[NH2+]Cc1cc(-c2cccc(C(C)N(C)C(=O)C3CCN(C(=O)CCl)CC3)c2F)n(S(=O)(=O)c2cccnc2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4126,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26098]},{"id":217,"sdf_info":"MAK-UNK-702fb7d3-9\n RDKit 3D\n\n 43 48 0 0 1 0 0 0 0 0999 V2000\n 12.3820 6.6220 24.2570 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3730 6.3680 24.8540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5680 7.4850 25.4970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6520 8.5200 26.4580 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9360 5.0380 24.9590 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6310 3.8790 24.3790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6540 2.9480 23.6800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1470 1.9350 22.8640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2900 1.0560 22.2090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8320 -0.0080 21.3520 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8910 -1.2660 22.1110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5480 -1.9840 22.0100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1010 -2.9930 22.8960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8670 -3.3720 22.4580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0430 -4.3950 23.0740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2400 -5.2100 22.2830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4500 -6.1910 22.8730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4620 -6.3550 24.2550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2640 -5.5400 25.0460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0550 -4.5590 24.4560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8220 -3.7790 25.2120 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5580 -2.6220 21.3570 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1200 -2.7400 20.4740 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1970 -3.8660 19.5800 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0150 -2.9200 21.3790 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8850 -1.2820 19.5530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6700 -0.0770 20.2130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4820 1.0870 19.4770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5130 1.0180 18.0870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7210 -0.1540 17.4680 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9050 -1.2880 18.1620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5800 -1.7650 21.0630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9150 1.1850 22.3700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4140 2.1920 23.1880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2750 3.0680 23.8390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6420 4.1390 24.7110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1400 5.3170 23.8920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9320 5.1680 22.5240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4730 6.2480 21.7790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2230 7.4670 22.4010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4330 7.6040 23.7680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8920 6.5320 24.5240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7300 4.5930 25.6720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 43 1 0\n 6 7 1 0\n 7 8 1 0\n 7 35 2 0\n 8 9 2 0\n 9 10 1 0\n 9 33 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 12 32 2 0\n 13 14 2 0\n 14 15 1 0\n 14 22 1 0\n 15 16 2 0\n 15 20 1 0\n 16 17 1 0\n 17 18 2 0\n 18 19 1 0\n 19 20 2 0\n 20 21 1 0\n 22 23 1 0\n 22 32 1 0\n 23 24 2 0\n 23 25 2 0\n 23 26 1 0\n 26 27 2 0\n 26 31 1 0\n 27 28 1 0\n 28 29 2 0\n 29 30 1 0\n 30 31 2 0\n 33 34 2 0\n 34 35 1 0\n 35 36 1 0\n 36 37 1 0\n 36 43 1 0\n 37 38 2 0\n 37 42 1 0\n 38 39 1 0\n 39 40 2 0\n 40 41 1 0\n 41 42 2 0\nM CHG 1 10 1\nM END\n","name":"MAK-UNK-702fb7d3-9","smiles":"O=C(CCl)N1Cc2cc([NH2+]Cc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)ccc2C(c2ccccc2)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4127,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26103]},{"id":218,"sdf_info":"MAK-UNK-8fdbca50-1\n RDKit 3D\n\n 40 43 0 0 1 0 0 0 0 0999 V2000\n 13.0170 1.3780 23.4950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8340 1.6500 22.5810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2750 3.0330 22.8720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0960 4.0460 22.1940 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8520 4.8130 23.1940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8830 5.4670 24.1730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1950 5.8150 25.5100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0640 6.3640 26.0390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9340 6.8550 27.3980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7220 6.7340 28.0670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5970 7.2050 29.3700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6850 7.7970 30.0030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8980 7.9180 29.3330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0230 7.4480 28.0300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1830 7.5630 27.3900 F 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0990 6.3680 25.0690 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5280 6.9610 25.2650 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8090 6.1200 26.1870 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5820 8.3030 25.7840 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7140 6.9660 23.7280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7500 5.8300 22.9250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0990 5.8350 21.6960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4220 6.9830 21.2970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3990 8.0680 22.0840 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0210 8.0830 23.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5820 5.8180 23.9160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7910 0.6400 22.8160 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8000 -0.1500 24.0560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8110 0.4360 21.8810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8040 1.0820 20.8690 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7330 -0.6080 22.1250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7060 -0.4830 21.0080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6160 -1.5410 21.1070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1700 -2.8800 21.3650 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5010 -3.9870 20.8340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5020 -3.8300 20.1870 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0380 -5.3880 21.0760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0950 -6.1700 22.3680 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3940 -3.1130 22.1490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3920 -1.9740 22.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 27 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 6 26 2 0\n 7 8 2 0\n 8 9 1 0\n 8 16 1 0\n 9 10 2 0\n 9 14 1 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 13 14 2 0\n 14 15 1 0\n 16 17 1 0\n 16 26 1 0\n 17 18 2 0\n 17 19 2 0\n 17 20 1 0\n 20 21 2 0\n 20 25 1 0\n 21 22 1 0\n 22 23 2 0\n 23 24 1 0\n 24 25 2 0\n 27 28 1 0\n 27 29 1 0\n 29 30 2 0\n 29 31 1 0\n 31 32 1 0\n 31 40 1 0\n 32 33 1 0\n 33 34 1 0\n 34 35 1 0\n 34 39 1 0\n 35 36 2 0\n 35 37 1 0\n 37 38 1 0\n 39 40 1 0\nM CHG 1 4 1\nM END\n","name":"MAK-UNK-8fdbca50-1","smiles":"CC(C[NH2+]Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)N(C)C(=O)C1CCN(C(=O)CCl)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4128,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26098]},{"id":244,"sdf_info":"JAN-GHE-6413aaf8-7\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n 4.5730 -6.6020 22.3020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7650 -6.2000 22.6310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3620 -4.9700 21.9660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8320 -4.4920 21.0020 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5320 -4.3960 22.4780 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1660 -5.0000 23.6610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8550 -3.9500 24.5200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6540 -3.0220 23.7050 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2390 -2.0400 24.6280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2430 -1.1770 23.8800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1140 -1.7860 22.9830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0360 -1.0030 22.2940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0640 0.3700 22.5190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1940 0.9820 23.4150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9520 2.2960 23.8780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7010 3.5410 23.4320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8980 4.7760 23.8070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5980 4.7430 23.1230 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5440 5.7040 23.9120 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5010 6.5680 22.7110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7180 4.9020 24.7760 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2690 6.6670 24.6990 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9360 2.2710 24.7900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5310 0.9750 24.9190 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2880 0.1960 24.0900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7590 -2.2780 22.8040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0730 -3.2030 21.8090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 5 27 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 26 1 0\n 9 10 1 0\n 10 11 2 0\n 10 25 1 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 14 15 1 0\n 14 25 2 0\n 15 16 1 0\n 15 23 2 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 19 21 2 0\n 19 22 2 0\n 23 24 1 0\n 24 25 1 0\n 26 27 1 0\nM END\n","name":"JAN-GHE-6413aaf8-7","smiles":"C=CC(=O)N1CCN(Cc2cccc3c(CCNS(C)(=O)=O)c[nH]c23)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4153,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26091,26119]},{"id":245,"sdf_info":"JAN-GHE-bf40f168-8\n RDKit 3D\n\n 32 34 0 0 0 0 0 0 0 0999 V2000\n 12.5170 7.9950 27.4250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4450 7.2160 26.3870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1590 6.4630 26.0890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2050 6.5980 26.8060 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0860 5.6130 24.9790 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0100 5.2140 23.9210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2320 3.9160 23.9360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0300 3.4130 22.5680 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9980 2.1530 22.6000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1420 2.2040 21.4420 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1950 2.2190 23.7930 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8980 0.6640 22.5880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2560 0.6700 22.8960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8520 1.8200 23.1960 F 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9920 -0.5100 22.8920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3640 -1.7110 22.5760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0070 -1.7260 22.2680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2790 -0.5410 22.2750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9620 -0.5560 21.9760 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4370 -1.5700 21.1320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9240 -1.4400 21.0650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3660 -2.4950 20.1240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8980 -3.8140 20.4960 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2540 -4.5770 21.4770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8560 -5.7630 21.8850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2290 -6.5330 22.8600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0220 -6.1150 23.4110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3450 -6.9630 24.4750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8380 -7.6000 25.2730 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4730 -4.9190 22.9590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0900 -4.1890 22.0190 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0660 4.7620 24.3800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 5 32 1 0\n 6 7 1 0\n 7 8 1 0\n 7 32 1 0\n 8 9 1 0\n 9 10 2 0\n 9 11 2 0\n 9 12 1 0\n 12 13 2 0\n 12 18 1 0\n 13 14 1 0\n 13 15 1 0\n 15 16 2 0\n 16 17 1 0\n 17 18 2 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 1 0\n 24 25 2 0\n 24 31 1 0\n 25 26 1 0\n 26 27 2 0\n 27 28 1 0\n 27 30 1 0\n 28 29 3 0\n 30 31 2 0\nM END\n","name":"JAN-GHE-bf40f168-8","smiles":"C=CC(=O)N1CC(NS(=O)(=O)c2c(F)cccc2OCCCNc2ccc(C#N)cn2)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4154,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26098,26119,26127]},{"id":246,"sdf_info":"JUA-UNI-bc099708-1\n RDKit 3D\n\n 24 25 0 0 1 0 0 0 0 0999 V2000\n 6.4020 -6.6350 22.3360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8870 -5.9020 21.3940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4590 -4.5230 21.1060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9520 -3.8260 20.2710 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5530 -4.0770 21.7990 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1060 -2.7440 21.5200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8930 -2.2590 22.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6060 -3.0180 23.3220 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7880 -0.9550 23.1350 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5500 -0.4870 24.3020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9810 -0.1860 23.8860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5970 -0.9720 22.9180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9070 -0.6940 22.5410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5900 0.3650 23.1300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9640 1.1440 24.0950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6550 0.8760 24.4810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9150 -0.0250 22.4050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4910 0.2310 21.0220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4530 1.2730 21.0940 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3720 0.6390 20.0740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2820 0.3670 18.7440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 0.8870 18.1480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2530 1.5680 18.9700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9920 1.5360 20.5040 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 9 1 0\n 9 10 1 0\n 9 17 1 0\n 10 11 1 0\n 11 12 2 0\n 11 16 1 0\n 12 13 1 0\n 13 14 2 0\n 14 15 1 0\n 15 16 2 0\n 17 18 1 0\n 18 19 1 0\n 18 20 1 0\n 20 21 2 0\n 20 24 1 0\n 21 22 1 0\n 22 23 2 0\n 23 24 1 0\nM END\n","name":"JUA-UNI-bc099708-1","smiles":"C=CC(=O)NCC(=O)N(Cc1ccccc1)CC(O)c1cccs1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4155,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26170]},{"id":219,"sdf_info":"MAK-UNK-8fdbca50-13\n RDKit 3D\n\n 40 43 0 0 1 0 0 0 0 0999 V2000\n 0.9930 4.2060 18.4960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2990 3.5380 18.6000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3150 2.6780 19.7920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7320 2.1630 20.0280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5730 2.5680 21.0920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7430 1.8850 20.9400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8940 2.0030 21.8110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5500 0.8510 22.2340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6570 0.9480 23.0710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1020 2.2000 23.4810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3100 2.3150 24.3950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4070 1.3840 23.9040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8030 3.7000 24.3850 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9380 4.0700 23.5280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2030 4.6460 25.1750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2760 4.3440 25.8740 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7130 6.0780 25.1640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8030 6.9010 26.0670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2710 8.3440 26.1960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7200 8.4330 26.4400 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1960 9.4890 27.2220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4280 10.2930 27.6750 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6840 9.6190 27.4990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2000 8.3150 28.5960 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6930 7.4650 25.9060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1010 6.0680 25.7880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4520 3.3570 23.0620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3460 3.2510 22.2250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7240 4.3560 21.8230 F 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6270 1.0820 19.8390 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8300 0.0430 19.2620 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6870 -0.1140 17.8380 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1250 0.6000 19.5560 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6760 -1.5080 20.0350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6080 -1.8960 20.9920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4840 -3.1360 21.6100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4240 -3.9640 21.2520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5360 -3.5720 20.3270 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6390 -2.3800 19.7210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3990 1.2410 19.2620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 4 40 2 0\n 5 6 2 0\n 6 7 1 0\n 6 30 1 0\n 7 8 2 0\n 7 28 1 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 10 27 1 0\n 11 12 1 0\n 11 13 1 0\n 13 14 1 0\n 13 15 1 0\n 15 16 2 0\n 15 17 1 0\n 17 18 1 0\n 17 26 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 20 25 1 0\n 21 22 2 0\n 21 23 1 0\n 23 24 1 0\n 25 26 1 0\n 27 28 2 0\n 28 29 1 0\n 30 31 1 0\n 30 40 1 0\n 31 32 2 0\n 31 33 2 0\n 31 34 1 0\n 34 35 2 0\n 34 39 1 0\n 35 36 1 0\n 36 37 2 0\n 37 38 1 0\n 38 39 2 0\nM CHG 1 2 1\nM END\n","name":"MAK-UNK-8fdbca50-13","smiles":"C[NH2+]Cc1cc(-c2ccc(C(C)N(C)C(=O)C3CCN(C(=O)CCl)CC3)cc2F)n(S(=O)(=O)c2cccnc2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4129,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26098]},{"id":220,"sdf_info":"MAK-UNK-8fdbca50-7\n RDKit 3D\n\n 40 43 0 0 1 0 0 0 0 0999 V2000\n 1.0160 4.2610 18.4170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3100 3.5800 18.5660 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2580 2.6770 19.7250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6620 2.1740 20.0420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4080 2.5260 21.1930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6020 1.8750 21.0930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6790 1.9580 22.0610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3280 0.8020 22.4790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3620 0.8820 23.4060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7460 2.1190 23.9160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0960 3.2750 23.4970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0620 3.1950 22.5700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4410 4.3010 22.1700 F 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5910 1.1410 19.9390 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8590 0.1620 19.3980 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1130 0.7120 19.8450 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8440 0.1090 17.9590 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6680 -1.4430 20.0400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6960 -2.3110 19.5490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5730 -3.5440 20.0660 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3670 -3.9780 21.0560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3530 -3.1500 21.5830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2610 -3.6230 22.7060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4010 -2.6340 22.8860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4900 -3.7150 23.9540 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2090 -3.0060 24.0800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9660 -4.4620 25.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0120 -5.0400 24.8960 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1690 -4.5570 26.2900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1130 -5.6380 26.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3040 -5.8760 27.3730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1620 -5.9710 28.5650 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7580 -6.8110 29.6060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7340 -7.4310 29.5140 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6140 -6.9390 30.8550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9250 -5.9330 32.1520 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4260 -5.2310 28.7140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1260 -5.0220 27.3780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5040 -1.8670 21.0670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4090 1.3140 19.2770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 4 40 2 0\n 5 6 2 0\n 6 7 1 0\n 6 14 1 0\n 7 8 2 0\n 7 12 1 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 14 15 1 0\n 14 40 1 0\n 15 16 2 0\n 15 17 2 0\n 15 18 1 0\n 18 19 2 0\n 18 39 1 0\n 19 20 1 0\n 20 21 2 0\n 21 22 1 0\n 22 23 1 0\n 22 39 2 0\n 23 24 1 0\n 23 25 1 0\n 25 26 1 0\n 25 27 1 0\n 27 28 2 0\n 27 29 1 0\n 29 30 1 0\n 29 38 1 0\n 30 31 1 0\n 31 32 1 0\n 32 33 1 0\n 32 37 1 0\n 33 34 2 0\n 33 35 1 0\n 35 36 1 0\n 37 38 1 0\nM CHG 1 2 1\nM END\n","name":"MAK-UNK-8fdbca50-7","smiles":"C[NH2+]Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cncc(C(C)N(C)C(=O)C3CCN(C(=O)CCl)CC3)c2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4130,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26098]},{"id":221,"sdf_info":"MAK-UNK-8fdbca50-17\n RDKit 3D\n\n 40 43 0 0 1 0 0 0 0 0999 V2000\n 9.4280 -0.3000 25.1460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3940 0.5860 24.3760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8110 0.3340 24.8640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3070 0.2750 22.9420 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5250 1.0430 22.1200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4540 0.7890 20.9490 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7470 2.2180 22.6910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7530 3.2820 23.1060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0760 4.5460 23.6200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9680 4.9700 22.7500 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7030 6.3380 22.6350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3720 7.1310 23.2370 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5680 6.8200 21.7470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0980 8.4680 22.2270 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1270 4.0290 21.9910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9020 2.7900 21.5620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0590 -0.8610 22.3890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5290 -0.4910 22.2800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9060 -2.0640 23.3060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4980 -2.6340 23.1660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9350 -3.6170 24.0160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6750 -3.8520 23.5510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7400 -4.8000 24.1250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8530 -5.4860 23.3020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9560 -6.3970 23.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9460 -6.6200 25.2250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8320 -5.9340 26.0480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7290 -5.0240 25.4980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5770 -4.3680 26.2860 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4610 -3.0400 22.4710 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0320 -2.9790 21.5690 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9390 -4.1510 20.7380 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9030 -2.9330 22.4620 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0380 -1.5560 20.5680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8000 -1.6740 19.2030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8050 -0.5360 18.4030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0500 0.7000 18.9920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2770 0.7940 20.3100 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2760 -0.2930 21.0980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5710 -2.2860 22.2160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 1 0\n 4 5 1 0\n 4 17 1 0\n 5 6 2 0\n 5 7 1 0\n 7 8 1 0\n 7 16 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 10 15 1 0\n 11 12 2 0\n 11 13 1 0\n 13 14 1 0\n 15 16 1 0\n 17 18 1 0\n 17 19 1 0\n 19 20 1 0\n 20 21 1 0\n 20 40 2 0\n 21 22 2 0\n 22 23 1 0\n 22 30 1 0\n 23 24 2 0\n 23 28 1 0\n 24 25 1 0\n 25 26 2 0\n 26 27 1 0\n 27 28 2 0\n 28 29 1 0\n 30 31 1 0\n 30 40 1 0\n 31 32 2 0\n 31 33 2 0\n 31 34 1 0\n 34 35 2 0\n 34 39 1 0\n 35 36 1 0\n 36 37 2 0\n 37 38 1 0\n 38 39 2 0\nM END\n","name":"MAK-UNK-8fdbca50-17","smiles":"CC(C)N(C(=O)C1CCN(C(=O)CCl)CC1)C(C)Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4131,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26098]},{"id":247,"sdf_info":"NIY-UNK-62612a68-2\n RDKit 3D\n\n 33 36 0 0 1 0 0 0 0 0999 V2000\n 1.8950 -7.4970 30.3860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9040 -7.0780 29.9130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1930 -6.5430 29.3080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8880 -5.5280 29.9560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0690 -5.0320 29.4110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5340 -5.5700 28.2150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7220 -5.0600 27.6800 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9020 -5.0170 26.3020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0960 -4.5700 25.8180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9290 -4.6580 24.1250 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3430 -5.2620 24.0580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5540 -5.5810 22.7970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7430 -4.2290 21.6090 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2040 -4.1710 21.1250 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8730 -4.4530 20.4840 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3090 -2.6620 22.4040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5760 -1.5140 21.4430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7930 -1.4220 20.2980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9910 -0.3860 19.3900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9780 0.5690 19.6060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7620 0.4570 20.7440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5670 -0.5620 21.6710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4580 -0.5890 22.9020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8200 -0.1610 22.5560 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8720 -0.6200 23.3580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6450 -1.3390 24.2920 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3010 -0.2090 23.0460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0560 -1.4320 21.9960 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0790 0.7200 21.4040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8550 1.4920 20.9410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9220 -5.3980 25.3500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8500 -6.5490 27.6040 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7110 -7.0380 28.1150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 2 0\n 3 33 1 0\n 4 5 1 0\n 5 6 2 0\n 6 7 1 0\n 6 32 1 0\n 7 8 1 0\n 8 9 2 0\n 8 31 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 11 31 2 0\n 12 13 1 0\n 13 14 2 0\n 13 15 2 0\n 13 16 1 0\n 16 17 1 0\n 17 18 2 0\n 17 22 1 0\n 18 19 1 0\n 19 20 2 0\n 20 21 1 0\n 21 22 2 0\n 21 30 1 0\n 22 23 1 0\n 23 24 1 0\n 24 25 1 0\n 24 29 1 0\n 25 26 2 0\n 25 27 1 0\n 27 28 1 0\n 29 30 1 0\n 32 33 2 0\nM END\n","name":"NIY-UNK-62612a68-2","smiles":"C#Cc1ccc(Nc2csc(CS(=N)(=O)Cc3cccc4c3CN(C(=O)CCl)CC4)c2)nc1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4156,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26097,26098,26103,26117,26124,26167]},{"id":248,"sdf_info":"SEA-TRI-6cb4f71a-1\n RDKit 3D\n\n 30 32 0 0 1 0 0 0 0 0999 V2000\n 5.2640 -6.2380 23.5760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1080 -6.4700 22.6150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7100 -5.1510 21.6480 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6370 -4.6040 20.8600 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7500 -5.6320 20.7740 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3620 -3.9000 22.7010 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9580 -4.5040 23.9020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4940 -3.4230 24.8260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4810 -2.5880 24.1260 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0400 -1.5500 25.0070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0820 -0.7460 24.2460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8680 -1.3810 23.2910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8180 -0.6360 22.6000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8340 -1.4320 21.3740 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9880 0.7210 22.8500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1880 1.3320 23.8100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3620 2.8150 24.0950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3600 3.5860 22.7850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9750 5.2640 23.0710 S 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5080 5.1940 23.6210 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9410 6.0050 21.8370 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1440 5.9200 24.0470 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2300 0.6100 24.5150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9250 -0.6240 25.4720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3000 -0.6340 26.6800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3020 0.3720 26.7990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1170 1.1760 25.7140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2290 0.6240 24.5490 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8880 -1.9880 22.9210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3520 -3.0710 21.9980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 3 5 2 0\n 3 6 1 0\n 6 7 1 0\n 6 30 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 9 29 1 0\n 10 11 1 0\n 10 24 1 0\n 11 12 2 0\n 11 23 1 0\n 12 13 1 0\n 13 14 1 0\n 13 15 2 0\n 15 16 1 0\n 16 17 1 0\n 16 23 2 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 19 21 2 0\n 19 22 2 0\n 24 25 2 0\n 24 28 1 0\n 25 26 1 0\n 26 27 2 0\n 27 28 1 0\n 29 30 1 0\nM END\n","name":"SEA-TRI-6cb4f71a-1","smiles":"C=CS(=O)(=O)N1CCN(C(c2cc(Cl)cc(CCS(N)(=O)=O)c2)c2cccs2)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4157,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26093,26130]},{"id":222,"sdf_info":"MAK-UNK-e05327b2-2\n RDKit 3D\n\n 52 58 0 0 0 0 0 0 0 0999 V2000\n 6.5370 -6.1690 27.2090 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2700 -5.3310 26.7610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5390 -4.9540 27.5080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9270 -5.0310 26.3960 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9570 -4.7020 25.5500 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8710 -3.6770 25.0190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8850 -3.6640 23.4980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5320 -3.7530 22.9240 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7230 -3.8110 21.1760 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5920 -4.4830 20.5910 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9290 -4.5260 20.8480 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8220 -2.1900 20.5500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9220 -1.3850 20.4830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6450 -0.1180 19.9060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3500 0.0860 19.5250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7740 1.3400 18.8900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3170 2.2610 19.9480 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0300 1.8120 20.5000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5440 2.7780 21.5680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5450 2.9100 22.6370 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9980 4.0050 23.9010 S 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8980 5.3400 23.3700 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7070 3.5810 24.3780 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1370 3.9880 25.2170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8140 3.2390 26.3430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6900 3.1920 27.4220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8940 3.8880 27.3920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2130 4.6350 26.2630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4200 5.3260 26.2470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7620 6.0810 25.1290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0860 6.8270 25.1330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1940 5.8920 25.5890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4490 4.8480 24.5160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6220 4.6220 23.8580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5920 3.5740 22.9000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3720 2.9760 22.8060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8780 1.6330 21.7480 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3130 3.7360 23.9040 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9080 6.1490 24.0330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2500 6.9640 22.7970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0130 7.7110 22.3230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3950 7.5660 21.0520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2920 8.3340 20.8290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0820 9.2120 22.2760 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4040 8.6000 23.1570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7060 5.4500 24.0730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3410 4.6880 25.1790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8340 3.3540 22.0850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3170 2.3860 21.0180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5010 -1.3420 19.8980 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8900 -5.0110 23.3410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7240 -5.1000 24.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 52 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 51 1 0\n 9 10 2 0\n 9 11 2 0\n 9 12 1 0\n 12 13 2 0\n 12 50 1 0\n 13 14 1 0\n 14 15 2 0\n 15 16 1 0\n 15 50 1 0\n 16 17 1 0\n 17 18 1 0\n 17 49 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 20 48 1 0\n 21 22 2 0\n 21 23 2 0\n 21 24 1 0\n 24 25 2 0\n 24 47 1 0\n 25 26 1 0\n 26 27 2 0\n 27 28 1 0\n 28 29 1 0\n 28 47 2 0\n 29 30 2 0\n 30 31 1 0\n 30 39 1 0\n 31 32 1 0\n 32 33 1 0\n 33 34 2 0\n 33 38 1 0\n 34 35 1 0\n 35 36 2 0\n 36 37 1 0\n 36 38 1 0\n 39 40 1 0\n 39 46 2 0\n 40 41 1 0\n 41 42 1 0\n 41 45 2 0\n 42 43 2 0\n 43 44 1 0\n 44 45 1 0\n 46 47 1 0\n 48 49 1 0\n 51 52 1 0\nM CHG 1 17 1\nM END\n","name":"MAK-UNK-e05327b2-2","smiles":"O=C(CCl)N1CCN(S(=O)(=O)c2ccc(C[NH+]3CCN(S(=O)(=O)c4cccc5cc(CCc6ccc(Cl)s6)c(Cc6ccsc6)cc45)CC3)s2)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4132,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26175]},{"id":223,"sdf_info":"MAK-UNK-8fdbca50-14\n RDKit 3D\n\n 40 43 0 0 1 0 0 0 0 0999 V2000\n 4.7330 9.0380 19.7480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1110 7.8590 20.5410 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3670 8.1300 21.2550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9940 6.8120 21.7000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1890 6.6970 22.4500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4040 5.3630 22.6310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5280 4.7910 23.3430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0140 3.5500 22.9430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0940 2.9950 23.6230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6320 1.6400 23.1940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8160 1.2640 24.0700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5770 0.6260 23.3350 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3040 0.0280 24.6490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8470 0.2400 22.2410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0700 0.7290 21.1680 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7560 -0.8080 22.3870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8630 -0.7230 21.1570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7760 -1.7890 21.1580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3070 -3.1160 21.5140 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7110 -4.2420 20.9390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7920 -4.1120 20.1780 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2270 -5.6310 21.2780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2770 -6.3050 22.6240 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4340 -3.3160 22.4390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4350 -2.1710 22.3750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6860 3.6630 24.6900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1920 4.9030 25.0820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1130 5.4670 24.4080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6410 6.6530 24.7840 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3790 4.6820 22.0320 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2170 3.0000 22.0040 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2400 2.4330 21.1640 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3520 2.4820 23.3410 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6500 2.5780 21.3750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5550 1.7540 20.2600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3020 1.4170 19.7580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1670 1.9170 20.3880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2800 2.7110 21.4630 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4790 3.0460 21.9620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5040 5.5550 21.4520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 4 40 2 0\n 5 6 2 0\n 6 7 1 0\n 6 30 1 0\n 7 8 2 0\n 7 28 1 0\n 8 9 1 0\n 9 10 1 0\n 9 26 2 0\n 10 11 1 0\n 10 12 1 0\n 12 13 1 0\n 12 14 1 0\n 14 15 2 0\n 14 16 1 0\n 16 17 1 0\n 16 25 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 19 24 1 0\n 20 21 2 0\n 20 22 1 0\n 22 23 1 0\n 24 25 1 0\n 26 27 1 0\n 27 28 2 0\n 28 29 1 0\n 30 31 1 0\n 30 40 1 0\n 31 32 2 0\n 31 33 2 0\n 31 34 1 0\n 34 35 2 0\n 34 39 1 0\n 35 36 1 0\n 36 37 2 0\n 37 38 1 0\n 38 39 2 0\nM CHG 1 2 1\nM END\n","name":"MAK-UNK-8fdbca50-14","smiles":"C[NH2+]Cc1cc(-c2cc(C(C)N(C)C(=O)C3CCN(C(=O)CCl)CC3)ccc2F)n(S(=O)(=O)c2cccnc2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4133,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26098]},{"id":224,"sdf_info":"MAK-UNK-702fb7d3-5\n RDKit 3D\n\n 43 48 0 0 1 0 0 0 0 0999 V2000\n 11.1060 1.0370 21.9680 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2520 1.7270 22.9390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5730 1.7140 23.6900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5560 0.3370 23.1370 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2000 2.5470 23.3820 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2650 3.3910 24.5770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2860 4.8660 24.1990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5450 5.2330 23.4300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3990 6.2090 23.9330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5500 6.5420 23.2250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8390 5.9010 22.0260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9780 4.9280 21.5330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8250 4.5860 22.2300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0160 5.1020 23.4010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5430 6.4110 23.3870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3860 6.7150 22.6780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7150 5.7100 21.9890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2050 4.4080 22.0160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3610 4.0730 22.7170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8840 2.6370 22.7340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9140 2.1420 21.3500 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6230 1.5210 21.0230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6440 0.0540 21.4420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4620 -0.4830 22.4640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1850 -1.8170 22.5190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8090 -2.7610 23.4260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0770 -3.8330 23.9250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6750 -4.7390 24.7950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0050 -4.5710 25.1670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7370 -3.4990 24.6680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1390 -2.5940 23.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8400 -1.5680 23.3210 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2270 -2.0910 21.5820 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5630 -3.6180 21.2880 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8940 -3.6140 20.0130 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6140 -4.6040 21.2760 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4200 -4.0050 22.5420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0340 -5.3260 22.7390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1200 -5.6340 23.7410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6120 -4.6050 24.5280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9970 -3.3370 24.3240 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8770 -3.0210 23.3620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8830 -0.9540 20.9070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 20 1 0\n 6 7 1 0\n 7 8 1 0\n 7 14 1 0\n 8 9 2 0\n 8 13 1 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 2 0\n 14 15 1 0\n 14 19 2 0\n 15 16 2 0\n 16 17 1 0\n 17 18 2 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 1 0\n 23 43 2 0\n 24 25 2 0\n 25 26 1 0\n 25 33 1 0\n 26 27 2 0\n 26 31 1 0\n 27 28 1 0\n 28 29 2 0\n 29 30 1 0\n 30 31 2 0\n 31 32 1 0\n 33 34 1 0\n 33 43 1 0\n 34 35 2 0\n 34 36 2 0\n 34 37 1 0\n 37 38 2 0\n 37 42 1 0\n 38 39 1 0\n 39 40 2 0\n 40 41 1 0\n 41 42 2 0\nM END\n","name":"MAK-UNK-702fb7d3-5","smiles":"O=C(CCl)N1CC(c2ccccc2)c2ccccc2C1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4134,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26103]},{"id":225,"sdf_info":"MAK-UNK-8fdbca50-11\n RDKit 3D\n\n 40 43 0 0 1 0 0 0 0 0999 V2000\n 13.6000 8.2260 28.2150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0370 7.0380 28.8720 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5920 6.9720 28.6110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3550 6.6330 27.1420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3760 6.3710 26.1980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7510 6.1210 25.0120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4220 5.8110 23.7670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2400 6.7800 23.1950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9000 6.5150 21.9990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7400 5.2820 21.3740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9220 4.3140 21.9460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2630 4.5780 23.1430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3780 3.4950 23.7380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8100 2.1380 23.2050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9900 1.6280 24.0160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6920 1.1900 23.3160 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4080 0.5350 24.6010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9150 0.9160 22.2220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1470 1.4510 21.1720 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7590 -0.0650 22.3360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9400 0.0320 21.0560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7960 -0.9720 21.0270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2300 -2.3140 21.4490 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6030 -3.4230 20.8740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7360 -3.2670 20.0600 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0190 -4.8270 21.2810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6080 -5.7020 21.9220 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2920 -2.5480 22.4410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3590 -1.4620 22.4010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4010 6.2100 25.2170 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2210 5.9710 24.0300 S 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8540 5.8420 22.7430 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4810 4.7710 24.3230 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1360 7.3310 24.0080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2570 7.4940 22.9430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3900 8.5820 22.9270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4230 9.4850 23.9840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2780 9.3110 25.0030 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1210 8.2680 25.0360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1380 6.5270 26.5190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 4 40 2 0\n 5 6 2 0\n 6 7 1 0\n 6 30 1 0\n 7 8 2 0\n 7 12 1 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 14 16 1 0\n 16 17 1 0\n 16 18 1 0\n 18 19 2 0\n 18 20 1 0\n 20 21 1 0\n 20 29 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 1 0\n 23 28 1 0\n 24 25 2 0\n 24 26 1 0\n 26 27 1 0\n 28 29 1 0\n 30 31 1 0\n 30 40 1 0\n 31 32 2 0\n 31 33 2 0\n 31 34 1 0\n 34 35 2 0\n 34 39 1 0\n 35 36 1 0\n 36 37 2 0\n 37 38 1 0\n 38 39 2 0\nM CHG 1 2 1\nM END\n","name":"MAK-UNK-8fdbca50-11","smiles":"C[NH2+]Cc1cc(-c2ccccc2CC(C)N(C)C(=O)C2CCN(C(=O)CCl)CC2)n(S(=O)(=O)c2cccnc2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4135,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26098]},{"id":226,"sdf_info":"MAK-UNK-8fdbca50-3\n RDKit 3D\n\n 40 43 0 0 1 0 0 0 0 0999 V2000\n 13.9830 -1.3220 20.6720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0740 -1.7500 21.7450 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0820 -0.6950 21.9970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8880 -1.2860 22.7400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9780 -2.1630 23.8470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6970 -2.4610 24.2080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3220 -3.3390 25.3000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7580 -4.6600 25.3100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4000 -5.5020 26.3580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6040 -5.0240 27.3940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1670 -3.7030 27.3830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5260 -2.8610 26.3360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1090 -1.5980 26.3260 F 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8520 -1.7870 23.3700 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1630 -1.8450 23.4420 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7550 -2.9760 24.2340 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6670 -0.6340 24.0430 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5190 -2.0010 21.8330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3280 -0.8640 21.0550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8140 -0.9900 19.7680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5010 -2.2580 19.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6920 -3.3420 20.0550 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1880 -3.2410 21.2980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5640 -1.0620 22.4580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7120 0.4010 22.8410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4720 -0.2250 23.9990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6580 1.2820 23.3650 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5590 1.5290 24.8110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7690 1.8730 22.5060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8500 1.6710 21.3260 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6800 2.7840 23.0490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3260 4.1110 23.4200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3070 5.1340 23.9020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1230 5.1840 23.0300 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4660 6.4080 22.8750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8720 7.3830 23.4460 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2390 6.5050 21.9840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2720 8.0460 21.0940 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5970 4.0130 22.3090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7020 3.0450 21.9110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 1 0\n 3 25 1 0\n 4 5 1 0\n 4 24 2 0\n 5 6 2 0\n 6 7 1 0\n 6 14 1 0\n 7 8 2 0\n 7 12 1 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 14 15 1 0\n 14 24 1 0\n 15 16 2 0\n 15 17 2 0\n 15 18 1 0\n 18 19 2 0\n 18 23 1 0\n 19 20 1 0\n 20 21 2 0\n 21 22 1 0\n 22 23 2 0\n 25 26 1 0\n 25 27 1 0\n 27 28 1 0\n 27 29 1 0\n 29 30 2 0\n 29 31 1 0\n 31 32 1 0\n 31 40 1 0\n 32 33 1 0\n 33 34 1 0\n 34 35 1 0\n 34 39 1 0\n 35 36 2 0\n 35 37 1 0\n 37 38 1 0\n 39 40 1 0\nM CHG 1 2 1\nM END\n","name":"MAK-UNK-8fdbca50-3","smiles":"C[NH2+]C(c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)C(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4136,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26098]},{"id":227,"sdf_info":"MAK-UNK-e05327b2-6\n RDKit 3D\n\n 61 68 0 0 1 0 0 0 0 0999 V2000\n 2.9080 -3.6590 34.6760 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9580 -4.2380 34.6460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9560 -4.0610 35.7790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1950 -2.3250 36.0930 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2650 -5.0760 33.5680 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2840 -5.2330 32.4820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9590 -5.4560 31.1370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0650 -6.4250 31.2200 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7880 -6.5100 29.6170 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8650 -7.8850 29.1970 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1120 -5.9450 29.6580 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8100 -5.6140 28.4920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7390 -6.0620 27.7740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1680 -5.0570 26.9500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7730 -3.8350 27.0050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3800 -2.5880 26.2320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0360 -2.6010 24.9100 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4840 -2.3900 25.0520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1550 -2.3740 23.6880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8850 -3.6260 22.9660 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6710 -3.6440 21.3900 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9960 -4.1940 21.5210 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9040 -4.4540 20.4800 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7750 -2.0200 20.7740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7240 -1.5640 19.9840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7680 -0.2710 19.4720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8420 0.5720 19.7370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8890 0.1080 20.5280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9570 0.9610 20.7860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0100 0.5100 21.5760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1770 1.4430 21.8570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6730 2.6990 22.4420 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7460 2.4150 23.5480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2020 3.7100 24.1310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3030 4.5700 24.5900 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7000 6.0690 25.2930 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6730 6.6170 24.4460 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1540 5.8000 26.5980 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0590 7.2560 25.4400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7040 8.5250 26.1960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9570 8.2480 27.6670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3840 7.7590 27.7810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6020 9.0230 27.4780 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3860 6.5480 26.4420 S 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2330 4.8500 23.4860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7760 3.5540 22.9050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0040 -0.7760 22.1060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1410 -1.2940 22.9720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7060 -2.5730 23.6680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8370 -2.2280 24.8670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5950 -0.9190 25.3640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7840 -0.8300 26.4550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3510 -2.4440 26.7990 S 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2090 -3.2240 25.5530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9240 -1.6060 21.8330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8560 -1.1840 21.0460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4360 -3.8400 22.8280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7690 -3.8570 24.1940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0590 -3.9760 28.1130 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0970 -5.9320 32.1460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5670 -5.7620 33.5620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 61 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 60 1 0\n 9 10 2 0\n 9 11 2 0\n 9 12 1 0\n 12 13 2 0\n 12 59 1 0\n 13 14 1 0\n 14 15 2 0\n 15 16 1 0\n 15 59 1 0\n 16 17 1 0\n 17 18 1 0\n 17 58 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 20 57 1 0\n 21 22 2 0\n 21 23 2 0\n 21 24 1 0\n 24 25 2 0\n 24 56 1 0\n 25 26 1 0\n 26 27 2 0\n 27 28 1 0\n 28 29 1 0\n 28 56 2 0\n 29 30 2 0\n 30 31 1 0\n 30 47 1 0\n 31 32 1 0\n 32 33 1 0\n 32 46 1 0\n 33 34 1 0\n 34 35 1 0\n 35 36 1 0\n 35 45 1 0\n 36 37 2 0\n 36 38 2 0\n 36 39 1 0\n 39 40 1 0\n 39 44 1 0\n 40 41 1 0\n 41 42 1 0\n 42 43 1 0\n 42 44 1 0\n 45 46 1 0\n 47 48 1 0\n 47 55 2 0\n 48 49 1 0\n 49 50 1 0\n 50 51 1 0\n 50 54 2 0\n 51 52 2 0\n 52 53 1 0\n 53 54 1 0\n 55 56 1 0\n 57 58 1 0\n 60 61 1 0\nM CHG 2 17 1 32 1\nM END\n","name":"MAK-UNK-e05327b2-6","smiles":"O=C(CCl)N1CCN(S(=O)(=O)c2ccc(C[NH+]3CCN(S(=O)(=O)c4cccc5cc(C[NH+]6CCN(S(=O)(=O)C7CCC(Cl)S7)CC6)c(CCc6ccsc6)cc45)CC3)s2)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4137,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26175]},{"id":228,"sdf_info":"NIY-UNK-62612a68-4\n RDKit 3D\n\n 30 32 0 0 0 0 0 0 0 0999 V2000\n 13.6000 0.6960 23.0600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5860 0.0750 23.0980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2900 -0.7180 23.1470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1320 -0.2390 22.5390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0000 -0.9570 22.5930 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9420 -2.1400 23.2240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0700 -2.6630 23.8480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0390 -3.8940 24.5130 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1690 -4.0860 25.5790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4410 -3.0340 26.0440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5290 -3.6900 27.3260 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0980 -5.2940 27.2460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6990 -6.3470 28.0750 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3900 -6.1810 29.0310 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9670 -7.4760 29.4960 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7220 -5.3510 30.1610 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0490 -5.4100 28.0910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7420 -6.2520 26.8630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5280 -5.7600 25.7240 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0720 -6.5040 24.5380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7970 -6.0500 23.2790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8600 -4.5820 23.1930 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8410 -3.9740 21.9340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7720 -4.6480 20.9430 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9050 -2.4600 21.8210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8040 -1.9880 20.1070 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9370 -3.7200 24.3830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1930 -4.3370 25.5580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9930 -5.3330 26.2260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2580 -1.9410 23.8080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 2 0\n 3 30 1 0\n 4 5 1 0\n 5 6 2 0\n 6 7 1 0\n 7 8 1 0\n 7 30 2 0\n 8 9 1 0\n 9 10 2 0\n 9 29 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 12 29 2 0\n 13 14 1 0\n 14 15 2 0\n 14 16 2 0\n 14 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 19 28 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 22 27 1 0\n 23 24 2 0\n 23 25 1 0\n 25 26 1 0\n 27 28 1 0\nM END\n","name":"NIY-UNK-62612a68-4","smiles":"C#Cc1cncc(Nc2csc(NS(=O)(=O)CCN3CCN(C(=O)CCl)CC3)c2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4138,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26097,26098,26103,26117,26124,26167]},{"id":249,"sdf_info":"STU-CHA-128b80be-2\n RDKit 3D\n\n 29 31 0 0 0 0 0 0 0 0999 V2000\n 6.6080 -5.9970 21.3590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0960 -4.8010 21.5050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4280 -3.6190 20.8220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5000 -3.7990 20.0830 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8960 -2.3220 21.0540 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2340 -1.1920 20.3820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2160 -0.0690 20.0830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0750 0.2230 21.2410 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9980 1.2880 20.8300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9390 1.6150 21.9780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1570 0.9480 22.0500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0330 1.2320 23.0940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5930 0.3800 23.1900 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7080 2.1740 24.0650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4880 2.8350 23.9820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6040 2.5590 22.9440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2820 3.3080 22.8970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4670 4.5860 22.1960 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4170 5.8090 23.2720 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6910 5.3890 24.4420 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7590 6.1750 23.6460 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6110 7.1970 22.5470 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7760 6.8070 21.4010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0990 8.0270 20.7940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3230 8.6980 21.7760 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 9.1040 22.8940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7750 7.9000 23.5310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8980 -0.9600 21.5410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0410 -2.1450 21.9610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 5 29 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 28 1 0\n 9 10 1 0\n 10 11 2 0\n 10 16 1 0\n 11 12 1 0\n 12 13 1 0\n 12 14 2 0\n 14 15 1 0\n 15 16 2 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 2 0\n 19 21 2 0\n 19 22 1 0\n 22 23 1 0\n 22 27 1 0\n 23 24 1 0\n 24 25 1 0\n 25 26 1 0\n 26 27 1 0\n 28 29 1 0\nM END\n","name":"STU-CHA-128b80be-2","smiles":"C=CC(=O)N1CCN(Cc2cc(Cl)ccc2CNS(=O)(=O)N2CCOCC2)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4158,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26097,26130,26159]},{"id":250,"sdf_info":"STU-CHA-6d5cfe2b-1\n RDKit 3D\n\n 29 31 0 0 0 0 0 0 0 0999 V2000\n 5.4330 -4.4690 20.5800 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4990 -4.2830 21.0980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3450 -5.4640 21.5450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3760 -6.5240 22.5960 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9640 -2.9780 21.2920 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1280 -1.8490 20.8520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9770 -0.6690 20.4020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0690 -0.3940 21.3500 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8370 0.7310 20.8000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8640 1.1910 21.8220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0840 0.5260 21.8840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0370 0.9310 22.8130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6000 0.0830 22.8960 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7890 1.9900 23.6800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5650 2.6470 23.6090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6040 2.2510 22.6850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2820 3.0010 22.6460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4780 4.3080 22.0040 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5240 5.4720 23.1440 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8120 5.0260 24.3140 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8940 5.7490 23.4920 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7690 6.9360 22.5200 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8610 6.6480 21.3990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2310 7.9310 20.8800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5410 8.5990 21.9270 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3900 8.9070 23.0220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0210 7.6390 23.5730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9770 -1.5510 21.3880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2790 -2.7930 21.9240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 29 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 28 1 0\n 9 10 1 0\n 10 11 2 0\n 10 16 1 0\n 11 12 1 0\n 12 13 1 0\n 12 14 2 0\n 14 15 1 0\n 15 16 2 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 2 0\n 19 21 2 0\n 19 22 1 0\n 22 23 1 0\n 22 27 1 0\n 23 24 1 0\n 24 25 1 0\n 25 26 1 0\n 26 27 1 0\n 28 29 1 0\nM END\n","name":"STU-CHA-6d5cfe2b-1","smiles":"O=C(CCl)N1CCN(Cc2cc(Cl)ccc2CNS(=O)(=O)N2CCOCC2)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4159,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26130,26159]},{"id":229,"sdf_info":"MAK-UNK-702fb7d3-15\n RDKit 3D\n\n 43 48 0 0 1 0 0 0 0 0999 V2000\n 5.3030 -3.8120 20.9960 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2430 -3.0730 20.8950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0920 -1.7470 20.1670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4120 -0.4100 21.2980 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4750 -3.4330 21.4490 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7120 -4.6900 22.1680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4150 -4.3380 23.4710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5460 -5.3540 24.4060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1860 -5.1290 25.6200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7010 -3.8680 25.9020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5690 -2.8480 24.9660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9330 -3.0690 23.7500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8110 -1.9350 22.7430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0840 -1.1030 22.6930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3210 -1.7350 22.6280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4740 -0.9580 22.5830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4050 0.4300 22.6020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1570 1.0410 22.6670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0750 2.4380 22.6870 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2160 3.2340 23.1640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7030 4.4680 23.8990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5230 5.4240 24.5450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6830 6.3550 25.0800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1020 7.5160 25.8400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8600 8.5100 25.2300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2610 9.6240 25.9600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9060 9.7440 27.2990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1480 8.7500 27.9090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7460 7.6360 27.1800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0220 6.6850 27.7640 F 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3990 5.9990 24.7670 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0150 6.8610 25.2140 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2510 6.0860 26.1570 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4020 8.1080 25.8210 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0480 7.1780 23.8030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1980 6.3830 22.6720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4240 6.6360 21.5450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5120 7.6870 21.5760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3820 8.4430 22.6770 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1190 8.2130 23.7740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3900 4.8390 24.0440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9900 0.2850 22.7130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6730 -2.5900 21.3810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 43 1 0\n 6 7 1 0\n 7 8 1 0\n 7 12 2 0\n 8 9 2 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 43 1 0\n 14 15 2 0\n 14 42 1 0\n 15 16 1 0\n 16 17 2 0\n 17 18 1 0\n 18 19 1 0\n 18 42 2 0\n 19 20 1 0\n 20 21 1 0\n 21 22 1 0\n 21 41 2 0\n 22 23 2 0\n 23 24 1 0\n 23 31 1 0\n 24 25 2 0\n 24 29 1 0\n 25 26 1 0\n 26 27 2 0\n 27 28 1 0\n 28 29 2 0\n 29 30 1 0\n 31 32 1 0\n 31 41 1 0\n 32 33 2 0\n 32 34 2 0\n 32 35 1 0\n 35 36 2 0\n 35 40 1 0\n 36 37 1 0\n 37 38 2 0\n 38 39 1 0\n 39 40 2 0\nM END\n","name":"MAK-UNK-702fb7d3-15","smiles":"O=C(CCl)N1Cc2ccccc2C(c2cccc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)c2)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4139,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26103]},{"id":230,"sdf_info":"MAK-UNK-8fdbca50-6\n RDKit 3D\n\n 40 43 0 0 1 0 0 0 0 0999 V2000\n 4.1280 8.1750 20.4860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0480 7.2990 21.2270 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3990 7.8800 21.2070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2520 7.2190 22.2860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6660 7.8450 23.4860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4080 6.9250 24.1650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0400 7.1500 25.4520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2540 6.5400 25.7450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8600 6.7560 26.9780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2510 7.5810 27.9190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0360 8.1900 27.6250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4290 7.9750 26.3920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2670 8.5580 26.1110 F 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4400 5.7750 23.4250 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2410 4.3540 23.8730 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7120 3.2480 23.1180 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0430 4.1140 25.2790 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9420 4.5190 23.5460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4520 5.7390 23.1140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7600 5.8850 22.8570 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6180 4.8660 23.0080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1730 3.6200 23.4370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8190 3.4530 23.7060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3320 2.0910 24.1750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4870 1.3280 24.8020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8110 1.3350 23.0270 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1790 1.7290 21.6600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9820 0.2640 23.2320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6810 -0.0580 24.3480 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4430 -0.5180 22.0450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6090 -1.6700 22.5880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9490 -2.4780 21.4790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3220 -1.6130 20.4660 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1720 -2.0750 19.8220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7200 -3.1520 20.0990 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4920 -1.2140 18.7690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2020 0.4130 19.4310 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8430 -0.2850 20.1010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5110 0.4100 21.2790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7380 5.9370 22.2650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 4 40 2 0\n 5 6 2 0\n 6 7 1 0\n 6 14 1 0\n 7 8 2 0\n 7 12 1 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 14 15 1 0\n 14 40 1 0\n 15 16 2 0\n 15 17 2 0\n 15 18 1 0\n 18 19 2 0\n 18 23 1 0\n 19 20 1 0\n 20 21 2 0\n 21 22 1 0\n 22 23 2 0\n 23 24 1 0\n 24 25 1 0\n 24 26 1 0\n 26 27 1 0\n 26 28 1 0\n 28 29 2 0\n 28 30 1 0\n 30 31 1 0\n 30 39 1 0\n 31 32 1 0\n 32 33 1 0\n 33 34 1 0\n 33 38 1 0\n 34 35 2 0\n 34 36 1 0\n 36 37 1 0\n 38 39 1 0\nM CHG 1 2 1\nM END\n","name":"MAK-UNK-8fdbca50-6","smiles":"C[NH2+]Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cnccc2C(C)N(C)C(=O)C2CCN(C(=O)CCl)CC2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4140,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26098]},{"id":231,"sdf_info":"MAK-UNK-8fdbca50-37\n RDKit 3D\n\n 40 43 0 0 1 0 0 0 0 0999 V2000\n 12.3700 1.8300 22.8930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6170 0.5810 23.7240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0860 0.7970 25.1320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9260 -0.5610 23.1090 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7010 -1.7000 22.5960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5590 -0.5640 23.0130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9260 0.3650 23.4320 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8440 -1.7460 22.3770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3010 -2.6080 23.5090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4750 -3.7820 23.0020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5260 -3.3790 21.9510 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2990 -4.0470 21.8750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5000 -3.7400 21.0330 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9780 -5.1610 22.8570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7180 -6.6790 22.2950 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8060 -2.3040 20.9850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6650 -1.1990 21.5840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1230 -0.3290 20.4920 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9670 0.1130 19.7000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1570 1.1260 20.5030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7480 1.2600 20.4500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4250 2.2720 21.3050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0800 2.7540 21.5550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7550 3.2950 22.7940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4650 3.7570 23.0340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 3.6760 22.0350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8250 3.1350 20.7960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1150 2.6730 20.5560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4260 2.1550 19.3710 F 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5810 2.7350 21.8720 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6730 3.9880 23.0050 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9680 5.1390 22.5050 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0770 3.5600 24.2440 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3410 4.4020 23.2760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7280 5.7380 23.2740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0610 6.0680 23.4920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9820 5.0480 23.7070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5890 3.7650 23.7060 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3080 3.4270 23.4980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6570 2.0450 21.3900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 1 0\n 4 5 1 0\n 4 6 1 0\n 6 7 2 0\n 6 8 1 0\n 8 9 1 0\n 8 17 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 11 16 1 0\n 12 13 2 0\n 12 14 1 0\n 14 15 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 20 40 2 0\n 21 22 2 0\n 22 23 1 0\n 22 30 1 0\n 23 24 2 0\n 23 28 1 0\n 24 25 1 0\n 25 26 2 0\n 26 27 1 0\n 27 28 2 0\n 28 29 1 0\n 30 31 1 0\n 30 40 1 0\n 31 32 2 0\n 31 33 2 0\n 31 34 1 0\n 34 35 2 0\n 34 39 1 0\n 35 36 1 0\n 36 37 2 0\n 37 38 1 0\n 38 39 2 0\nM CHG 1 18 1\nM END\n","name":"MAK-UNK-8fdbca50-37","smiles":"CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1[NH2+]Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4141,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26098]},{"id":232,"sdf_info":"MAK-UNK-702fb7d3-13\n RDKit 3D\n\n 43 48 0 0 1 0 0 0 0 0999 V2000\n 5.2480 -3.8260 21.0380 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1840 -3.0830 20.9320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0220 -1.7530 20.2150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4220 -0.4250 21.3310 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4240 -3.4420 21.4700 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6740 -4.7040 22.1780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3890 -4.3590 23.4750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5340 -5.3800 24.4020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1860 -5.1610 25.6110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7000 -3.9000 25.8960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5550 -2.8750 24.9680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9060 -3.0890 23.7570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7690 -1.9490 22.7600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0380 -1.1120 22.7010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2800 -1.7390 22.6860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4300 -0.9580 22.6330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3530 0.4300 22.5950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1010 1.0350 22.6120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0130 2.4310 22.5740 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1600 3.2520 22.9870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6620 4.4820 23.7390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4940 5.4290 24.3820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6640 6.3600 24.9340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0970 7.5130 25.6990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8640 8.5010 25.0920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2790 9.6080 25.8260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9280 9.7250 27.1670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1610 8.7370 27.7740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7460 7.6300 27.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0120 6.6850 27.6220 F 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3750 6.0110 24.6340 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0000 6.8760 25.1050 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2560 6.1070 26.0690 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3990 8.1280 25.6940 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0030 7.1820 23.7130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1110 6.3640 22.5940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3130 6.6090 21.4810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4200 7.6750 21.5150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3300 8.4540 22.6040 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0910 8.2320 23.6860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3520 4.8580 23.9020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9380 0.2750 22.6640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6190 -2.5950 21.3950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 43 1 0\n 6 7 1 0\n 7 8 1 0\n 7 12 2 0\n 8 9 2 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 43 1 0\n 14 15 2 0\n 14 42 1 0\n 15 16 1 0\n 16 17 2 0\n 17 18 1 0\n 18 19 1 0\n 18 42 2 0\n 19 20 1 0\n 20 21 1 0\n 21 22 1 0\n 21 41 2 0\n 22 23 2 0\n 23 24 1 0\n 23 31 1 0\n 24 25 2 0\n 24 29 1 0\n 25 26 1 0\n 26 27 2 0\n 27 28 1 0\n 28 29 2 0\n 29 30 1 0\n 31 32 1 0\n 31 41 1 0\n 32 33 2 0\n 32 34 2 0\n 32 35 1 0\n 35 36 2 0\n 35 40 1 0\n 36 37 1 0\n 37 38 2 0\n 38 39 1 0\n 39 40 2 0\nM END\n","name":"MAK-UNK-702fb7d3-13","smiles":"O=C(CCl)N1Cc2ccccc2C(c2cccc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)c2)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4139,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26103]},{"id":233,"sdf_info":"NIY-UNK-62612a68-1\n RDKit 3D\n\n 33 36 0 0 0 0 0 0 0 0999 V2000\n 1.8800 -7.4460 30.3680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8950 -7.0420 29.8970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1940 -6.5270 29.2950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9020 -5.5200 29.9420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0900 -5.0420 29.3990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5510 -5.5900 28.2050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7480 -5.0980 27.6720 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9320 -5.0620 26.2940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1340 -4.6340 25.8130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9700 -4.7240 24.1200 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3760 -5.3050 24.0500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5860 -5.6160 22.7870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7900 -4.2650 21.6000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1480 -4.2480 21.1210 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8930 -4.4610 20.4900 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4160 -2.6890 22.4070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6830 -1.5470 21.4390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9040 -1.4650 20.2910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1030 -0.4340 19.3770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0870 0.5250 19.5910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8670 0.4220 20.7320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6710 -0.5910 21.6650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5580 -0.6080 22.9000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9200 -0.1780 22.5550 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9700 -0.6300 23.3640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7410 -1.3430 24.3020 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4000 -0.2170 23.0550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1530 -1.4330 21.9950 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1810 0.6960 21.3980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9570 1.4620 20.9260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9490 -5.4300 25.3400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8550 -6.5610 27.5950 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7080 -7.0320 28.1040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 2 0\n 3 33 1 0\n 4 5 1 0\n 5 6 2 0\n 6 7 1 0\n 6 32 1 0\n 7 8 1 0\n 8 9 2 0\n 8 31 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 11 31 2 0\n 12 13 1 0\n 13 14 2 0\n 13 15 2 0\n 13 16 1 0\n 16 17 1 0\n 17 18 2 0\n 17 22 1 0\n 18 19 1 0\n 19 20 2 0\n 20 21 1 0\n 21 22 2 0\n 21 30 1 0\n 22 23 1 0\n 23 24 1 0\n 24 25 1 0\n 24 29 1 0\n 25 26 2 0\n 25 27 1 0\n 27 28 1 0\n 29 30 1 0\n 32 33 2 0\nM END\n","name":"NIY-UNK-62612a68-1","smiles":"C#Cc1ccc(Nc2csc(CS(=O)(=O)Cc3cccc4c3CN(C(=O)CCl)CC4)c2)nc1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4142,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26097,26098,26103,26117,26124,26167]},{"id":234,"sdf_info":"JAN-GHE-bf40f168-7\n RDKit 3D\n\n 32 34 0 0 0 0 0 0 0 0999 V2000\n 6.9850 -6.1490 21.6930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3580 -5.4040 20.8320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3990 -3.8910 20.9640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7580 -3.2060 20.2160 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1670 -3.3090 21.9380 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2060 -1.8420 22.0650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6200 -1.3210 22.1120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1520 -0.3730 23.1280 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3670 -0.0870 24.3680 S 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1950 -1.0380 25.4360 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2190 1.2480 24.8850 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9540 -0.2700 23.6780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4130 -1.5330 23.3140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6280 -2.5920 23.4980 F 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6790 -1.6980 22.7610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4960 -0.5890 22.5710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0450 0.6770 22.9320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7780 0.8330 23.4840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3400 2.0620 23.8340 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1570 3.2000 23.6000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4760 4.4360 24.1640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1170 4.6100 23.5060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4720 5.8240 24.0280 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4240 6.4210 23.3160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8980 7.6140 23.8020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8570 8.2200 23.1070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3590 7.6370 21.9470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2200 8.3080 21.1940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3670 8.8110 20.6290 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9300 6.4440 21.5140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9320 5.8720 22.1960 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1770 -1.3920 23.5110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 6 7 1 0\n 6 32 1 0\n 7 8 1 0\n 8 9 1 0\n 8 32 1 0\n 9 10 2 0\n 9 11 2 0\n 9 12 1 0\n 12 13 2 0\n 12 18 1 0\n 13 14 1 0\n 13 15 1 0\n 15 16 2 0\n 16 17 1 0\n 17 18 2 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 1 0\n 24 25 2 0\n 24 31 1 0\n 25 26 1 0\n 26 27 2 0\n 27 28 1 0\n 27 30 1 0\n 28 29 3 0\n 30 31 2 0\nM END\n","name":"JAN-GHE-bf40f168-7","smiles":"C=CC(=O)NC1CN(S(=O)(=O)c2c(F)cccc2OCCCNc2ccc(C#N)cn2)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4143,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26098,26119,26127]},{"id":235,"sdf_info":"MAK-UNK-8fdbca50-8\n RDKit 3D\n\n 40 43 0 0 1 0 0 0 0 0999 V2000\n 1.0190 4.2660 18.3840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3290 3.6140 18.5310 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2580 2.6060 19.5980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6680 2.1670 19.9770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3420 2.5430 21.1640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5680 1.9500 21.1170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5940 2.0750 22.1340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3420 0.9640 22.5090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3260 1.0840 23.4840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5610 2.3160 24.0860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8130 3.4280 23.7120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8290 3.3080 22.7370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1140 4.3700 22.3800 F 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6460 1.2260 19.9590 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9830 0.3130 19.4720 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1930 0.9700 19.8940 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9810 0.1860 18.0380 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9000 -1.2690 20.1950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8980 -1.6880 21.0670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8310 -2.9520 21.6450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7560 -3.7770 21.3330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6950 -5.1550 21.9700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8240 -6.0670 21.1220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1220 -5.0470 23.3200 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6850 -4.7860 23.4890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9270 -5.1890 24.4190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0990 -5.4020 24.2810 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3340 -5.0770 25.8150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3850 -6.2510 26.0120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7930 -6.2850 27.4140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8160 -6.0660 28.4490 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6550 -6.7010 29.6830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7010 -7.4040 29.8760 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6870 -6.5020 30.7810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8770 -5.9370 32.2620 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0010 -5.2150 28.2500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4800 -5.2330 26.8050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8010 -3.3570 20.4890 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8510 -2.1420 19.9240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4890 1.3490 19.2420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 4 40 2 0\n 5 6 2 0\n 6 7 1 0\n 6 14 1 0\n 7 8 2 0\n 7 12 1 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 14 15 1 0\n 14 40 1 0\n 15 16 2 0\n 15 17 2 0\n 15 18 1 0\n 18 19 2 0\n 18 39 1 0\n 19 20 1 0\n 20 21 2 0\n 21 22 1 0\n 21 38 1 0\n 22 23 1 0\n 22 24 1 0\n 24 25 1 0\n 24 26 1 0\n 26 27 2 0\n 26 28 1 0\n 28 29 1 0\n 28 37 1 0\n 29 30 1 0\n 30 31 1 0\n 31 32 1 0\n 31 36 1 0\n 32 33 2 0\n 32 34 1 0\n 34 35 1 0\n 36 37 1 0\n 38 39 2 0\nM CHG 1 2 1\nM END\n","name":"MAK-UNK-8fdbca50-8","smiles":"C[NH2+]Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2ccc(C(C)N(C)C(=O)C3CCN(C(=O)CCl)CC3)nc2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4144,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26098]},{"id":236,"sdf_info":"MAK-UNK-8fdbca50-9\n RDKit 3D\n\n 40 43 0 0 1 0 0 0 0 0999 V2000\n 6.6940 4.4120 21.9950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0350 5.6050 21.4450 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0220 6.6820 21.2880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6970 6.9520 22.6290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2800 7.9320 23.5620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1440 7.8550 24.6150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0900 8.6900 25.7990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4660 8.1710 27.0330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4160 8.9710 28.1690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9870 10.2910 28.0710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6100 10.8100 26.8370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6610 10.0100 25.7010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3010 10.5070 24.5210 F 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0470 6.8610 24.3520 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3080 6.3980 25.3780 S 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7660 5.7420 26.5400 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0470 7.5650 25.7870 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3700 5.3050 24.5370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3620 5.8190 23.7080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2060 4.9390 23.0390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0700 3.5630 23.1890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0720 3.0700 24.0230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9030 1.5700 24.2020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2710 0.9150 24.3010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1770 1.0180 23.0500 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2220 1.7080 21.7530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4580 -0.1410 23.1850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4210 -0.7040 24.2440 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7070 -0.7120 21.9920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0600 -2.0170 22.4340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2080 -2.6400 21.3360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3410 -1.6460 20.6820 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0980 -2.0680 20.2010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7630 -3.2130 20.3280 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1710 -1.0750 19.5190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0820 -0.1560 18.2960 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7140 -0.2320 20.5110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5930 0.2670 21.6500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2160 3.9320 24.7010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7910 6.2970 23.1340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 4 40 2 0\n 5 6 2 0\n 6 7 1 0\n 6 14 1 0\n 7 8 2 0\n 7 12 1 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 14 15 1 0\n 14 40 1 0\n 15 16 2 0\n 15 17 2 0\n 15 18 1 0\n 18 19 2 0\n 18 39 1 0\n 19 20 1 0\n 20 21 2 0\n 21 22 1 0\n 22 23 1 0\n 22 39 2 0\n 23 24 1 0\n 23 25 1 0\n 25 26 1 0\n 25 27 1 0\n 27 28 2 0\n 27 29 1 0\n 29 30 1 0\n 29 38 1 0\n 30 31 1 0\n 31 32 1 0\n 32 33 1 0\n 32 37 1 0\n 33 34 2 0\n 33 35 1 0\n 35 36 1 0\n 37 38 1 0\nM CHG 1 2 1\nM END\n","name":"MAK-UNK-8fdbca50-9","smiles":"C[NH2+]Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(C(C)N(C)C(=O)C3CCN(C(=O)CCl)CC3)c2)c1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4145,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26098]},{"id":237,"sdf_info":"MAK-UNK-8fdbca50-38\n RDKit 3D\n\n 40 43 0 0 0 0 0 0 0 0999 V2000\n 11.7020 0.6660 25.0720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4020 1.6890 24.1920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2960 0.9720 23.1940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3960 2.4810 23.4680 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0850 2.1670 22.0660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7510 3.5100 24.1000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3520 4.5080 24.3900 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2720 3.3900 24.4330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0820 2.1240 25.1560 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6490 1.9120 25.4030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3720 0.4180 25.5370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3540 -0.5670 25.7970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7010 -1.7640 25.8340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3310 -3.0490 26.0670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9400 -3.8290 27.1500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5430 -5.0620 27.3730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5390 -5.5150 26.5130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9300 -4.7360 25.4300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3270 -3.5020 25.2060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7010 -2.7570 24.1700 F 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3710 -1.5280 25.6200 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1690 -2.7160 25.5850 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2330 -3.5000 26.7910 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8760 -2.0880 25.4890 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4150 -3.7490 24.2070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9550 -5.0180 24.3860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1510 -5.8440 23.2840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8000 -5.3770 22.0210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2800 -4.1500 21.8690 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0830 -3.3390 22.9200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1480 -0.1940 25.4320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4090 3.3440 23.1790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4130 4.6530 22.3990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2870 5.8230 23.2850 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6060 6.9450 22.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4830 7.9190 23.4900 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0220 6.9310 21.3950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0700 8.4120 21.1330 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8150 5.8820 24.6580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8010 4.5200 25.3400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 1 0\n 4 5 1 0\n 4 6 1 0\n 6 7 2 0\n 6 8 1 0\n 8 9 1 0\n 8 32 1 0\n 8 40 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 11 31 2 0\n 12 13 2 0\n 13 14 1 0\n 13 21 1 0\n 14 15 2 0\n 14 19 1 0\n 15 16 1 0\n 16 17 2 0\n 17 18 1 0\n 18 19 2 0\n 19 20 1 0\n 21 22 1 0\n 21 31 1 0\n 22 23 2 0\n 22 24 2 0\n 22 25 1 0\n 25 26 2 0\n 25 30 1 0\n 26 27 1 0\n 27 28 2 0\n 28 29 1 0\n 29 30 2 0\n 32 33 1 0\n 33 34 1 0\n 34 35 1 0\n 34 39 1 0\n 35 36 2 0\n 35 37 1 0\n 37 38 1 0\n 39 40 1 0\nM CHG 1 9 1\nM END\n","name":"MAK-UNK-8fdbca50-38","smiles":"CC(C)N(C)C(=O)C1([NH2+]Cc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)CCN(C(=O)CCl)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4146,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26098]},{"id":238,"sdf_info":"MAK-UNK-af83ef51-16\n RDKit 3D\n\n 37 39 0 0 1 0 0 0 0 0999 V2000\n 6.1460 -1.5060 24.8940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0470 -2.0940 24.1150 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5710 -3.1760 23.2670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4860 -4.1180 24.0360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7750 -4.6320 25.1520 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9760 -5.1760 23.2190 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6560 -4.7080 22.0630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7910 -3.7830 21.2180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7100 -4.5420 20.6930 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2910 -2.6130 22.0510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3700 -1.7770 22.4460 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0130 -1.2560 21.2920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0040 -0.4880 20.4530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9770 -0.1110 20.9460 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2680 -0.2270 19.1340 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1540 0.5280 18.2150 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2010 -0.5810 17.4950 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3480 1.3870 19.0450 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8160 1.3180 17.2090 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1360 -0.3230 21.7140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0100 1.0480 21.5220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0310 1.9120 21.9040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1810 1.3830 22.4810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3050 2.3140 22.9030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7440 3.6150 23.2940 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9170 3.3840 24.4910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3150 4.6760 25.0220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3120 5.7560 25.0730 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2060 6.7150 26.0870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3170 6.6440 26.8890 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2180 7.8460 26.1720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0780 7.7580 27.7280 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4200 5.8590 24.1090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8790 4.4890 23.6320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3190 0.0120 22.6790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2910 -0.8420 22.2930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4640 -2.3350 22.5180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 1 0\n 3 10 1 0\n 4 5 1 0\n 4 6 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 10 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 12 20 1 0\n 13 14 2 0\n 13 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 18 2 0\n 16 19 2 0\n 20 21 2 0\n 20 36 1 0\n 21 22 1 0\n 22 23 2 0\n 23 24 1 0\n 23 35 1 0\n 24 25 1 0\n 25 26 1 0\n 25 34 1 0\n 26 27 1 0\n 27 28 1 0\n 28 29 1 0\n 28 33 1 0\n 29 30 2 0\n 29 31 1 0\n 31 32 1 0\n 33 34 1 0\n 35 36 2 0\n 36 37 1 0\nM CHG 2 2 1 25 1\nM END\n","name":"MAK-UNK-af83ef51-16","smiles":"C[NH2+]C1C(O)OCC(O)C1OC(C(=O)NS(N)(=O)=O)c1ccc(C[NH+]2CCN(C(=O)CCl)CC2)cc1C","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4147,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26090,26091,26093,26097,26098,26103,26119]},{"id":239,"sdf_info":"MAK-UNK-702fb7d3-14\n RDKit 3D\n\n 43 48 0 0 1 0 0 0 0 0999 V2000\n 10.7200 9.8010 26.6220 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2030 8.7150 26.4560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7000 8.5140 26.6290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0050 7.5710 28.1070 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3870 7.6330 26.1040 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9360 7.7160 25.9120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6170 7.1420 24.5400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3500 7.3910 24.0110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9970 6.8560 22.7760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8910 6.0750 22.0500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1570 5.8350 22.5740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5160 6.3680 23.8090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9080 6.0870 24.3520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3780 4.6700 24.0660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4270 4.4640 23.1750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8620 3.1700 22.9100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2430 2.0960 23.5420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6990 0.7260 23.2670 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8480 0.1250 22.2310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7120 -0.6490 22.8930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8780 -1.6180 23.9110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6300 -2.0720 24.2200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3350 -3.0860 25.2140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8280 -4.3760 25.0590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5460 -5.3490 26.0130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7690 -5.0300 27.1220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2750 -3.7390 27.2770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5580 -2.7670 26.3240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0860 -1.5320 26.4730 F 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7290 -1.4030 23.4380 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0540 -1.6300 23.4760 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7450 -2.8010 24.2550 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4270 -0.4780 24.0710 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4600 -1.8400 21.8540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2820 -0.7290 21.0360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8080 -0.8980 19.7390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5210 -2.1830 19.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6990 -3.2420 20.0930 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1560 -3.0990 21.3460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3740 -0.5260 22.6130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1940 2.3010 24.4320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7580 3.5950 24.6960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8540 6.2610 25.8640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 43 1 0\n 6 7 1 0\n 7 8 1 0\n 7 12 2 0\n 8 9 2 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 43 1 0\n 14 15 2 0\n 14 42 1 0\n 15 16 1 0\n 16 17 2 0\n 17 18 1 0\n 17 41 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 20 40 2 0\n 21 22 2 0\n 22 23 1 0\n 22 30 1 0\n 23 24 2 0\n 23 28 1 0\n 24 25 1 0\n 25 26 2 0\n 26 27 1 0\n 27 28 2 0\n 28 29 1 0\n 30 31 1 0\n 30 40 1 0\n 31 32 2 0\n 31 33 2 0\n 31 34 1 0\n 34 35 2 0\n 34 39 1 0\n 35 36 1 0\n 36 37 2 0\n 37 38 1 0\n 38 39 2 0\n 41 42 2 0\nM CHG 1 18 1\nM END\n","name":"MAK-UNK-702fb7d3-14","smiles":"O=C(CCl)N1Cc2ccccc2C(c2ccc([NH2+]Cc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)cc2)C1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4148,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26103]},{"id":240,"sdf_info":"MAK-UNK-e05327b2-5\n RDKit 3D\n\n 58 65 0 0 0 0 0 0 0 0999 V2000\n -2.8860 -1.1410 23.0060 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3230 -1.0090 21.9550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9610 -2.2320 21.1280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5940 -2.0380 19.4750 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9990 0.2700 21.4910 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3590 1.4410 22.3080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3510 2.5710 22.1540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9720 2.7950 20.7480 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2470 4.0630 20.7470 S 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1120 4.8610 21.9380 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0700 4.8990 19.5880 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8310 3.3450 20.7060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7420 3.2730 21.7190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9380 2.6100 21.3390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9830 2.1670 20.0490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1320 1.4360 19.3750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1790 0.0460 19.8590 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0220 -0.8000 19.0010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0260 -2.2340 19.5070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4960 -2.2840 20.8990 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5340 -3.9520 21.4730 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2180 -4.3380 21.9120 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9560 -4.8180 20.4030 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6500 -4.0830 22.8010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4230 -5.0890 23.7350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2920 -5.2280 24.8120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3840 -4.3800 24.9700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6040 -3.3770 24.0320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6990 -2.5350 24.2020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9310 -1.5280 23.2700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1280 -0.6090 23.4570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7040 0.7870 23.2890 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8310 1.1080 24.4280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3550 2.5530 24.3800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4600 3.4750 24.0740 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4400 4.7650 24.6150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3750 5.7400 24.4560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1000 6.9670 25.1190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9260 6.9440 25.8110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1920 8.2440 26.7800 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2180 5.4090 25.6040 S 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5990 3.0940 23.2240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9190 1.6130 23.3640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0850 -1.3560 22.1800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3160 -0.2640 21.1480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9800 0.3310 20.7320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3990 1.1300 21.8870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0330 0.6050 23.1560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5280 1.4970 24.0530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5510 2.9910 23.2300 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2010 2.4710 21.7450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0000 -2.2110 22.0350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7410 -3.2270 22.9500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6490 -1.4420 21.7560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6440 -0.0080 21.2530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4960 2.5930 19.3350 S 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3500 1.5810 20.1960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3000 0.3920 20.2010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 5 1 0\n 3 4 1 0\n 5 6 1 0\n 5 58 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 57 1 0\n 9 10 2 0\n 9 11 2 0\n 9 12 1 0\n 12 13 2 0\n 12 56 1 0\n 13 14 1 0\n 14 15 2 0\n 15 16 1 0\n 15 56 1 0\n 16 17 1 0\n 17 18 1 0\n 17 55 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 20 54 1 0\n 21 22 2 0\n 21 23 2 0\n 21 24 1 0\n 24 25 2 0\n 24 53 1 0\n 25 26 1 0\n 26 27 2 0\n 27 28 1 0\n 28 29 1 0\n 28 53 2 0\n 29 30 2 0\n 30 31 1 0\n 30 44 1 0\n 31 32 1 0\n 32 33 1 0\n 32 43 1 0\n 33 34 1 0\n 34 35 1 0\n 35 36 1 0\n 35 42 1 0\n 36 37 2 0\n 36 41 1 0\n 37 38 1 0\n 38 39 2 0\n 39 40 1 0\n 39 41 1 0\n 42 43 1 0\n 44 45 1 0\n 44 52 2 0\n 45 46 1 0\n 46 47 1 0\n 47 48 1 0\n 47 51 2 0\n 48 49 2 0\n 49 50 1 0\n 50 51 1 0\n 52 53 1 0\n 54 55 1 0\n 57 58 1 0\nM END\n","name":"MAK-UNK-e05327b2-5","smiles":"O=C(CCl)N1CCN(S(=O)(=O)c2ccc(CN3CCN(S(=O)(=O)c4cccc5cc(CN6CCN(c7ccc(Cl)s7)CC6)c(CCc6ccsc6)cc45)CC3)s2)CC1","pdb_info":"http://fragalysis-tibor-default.xchem-dev.diamond.ac.uk/media/pdbs/Mpro-x0830_0_apo_p4q2Vxg.pdb","compound":4149,"computed_set":"AlessandroContini-NwatMM-GBSAcovalentrun11UaJeNN","computed_inspirations":[26175]},{"id":241,"sdf_info":"MAK-UNK-e05327b2-7\n RDKit 3D\n\n 61 68 0 0 0 0 0 0 0 0999 V2000\n -2.1780 -2.3180 19.3010 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1900 -1.6440 20.2940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9700 -0.1440 20.1960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5290 0.6660 19.9070 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4040 -2.2400 21.5410 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6150 -3.6960 21.6120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0660 -4.2850 22.9040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4150 -3.4740 24.0820 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6450 -4.2350 25.4700 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3430 -5.6080 25.1570 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5360 -4.1850 26.6000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1740 -3.3900 25.8520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0420 -2.1510 26.4100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3130 -1.7680 26.5890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2430 -2.6790 26.1790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7530 -2.5330 26.2460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3100 -2.5520 24.8800 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7530 -2.2720 24.9080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3200 -2.2620 23.4980 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6.6660 24.3930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2680 7.6310 24.7360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3060 7.9530 23.7350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4540 7.2210 22.5920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4860 7.2900 21.0960 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7760 6.1740 22.8120 S 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7380 4.6870 23.4660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2280 3.3530 22.9270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2000 -0.9920 22.2640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2280 -1.6240 23.1880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6070 -2.8200 23.8930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6950 -2.3330 25.0080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4080 -0.9750 25.3090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5620 -0.7560 26.3540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1560 -2.3170 26.9100 S 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0690 -3.2400 25.8100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0840 -1.7270 21.8820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1120 -1.1970 21.0370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6140 -3.8280 22.8030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0500 -3.8380 24.2150 C 0 0 0 0 0 0 0 0 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