diff --git "a/vidd_nopen_s42/active_loop_log.jsonl" "b/vidd_nopen_s42/active_loop_log.jsonl" new file mode 100644--- /dev/null +++ "b/vidd_nopen_s42/active_loop_log.jsonl" @@ -0,0 +1,133 @@ +{"epoch": 0, "f_star": -0.39825478196144104, "best_smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "n_oracle_calls": 25, "mean_sigma": NaN, "spearman_rho": 0.9999999999999999, "tau": -0.9113823175430298, "elapsed_sec": 38.53125762939453, "epoch_fa_scores": [-0.8948330879211426, -0.9089516401290894, -1.3820157051086426, -1.2164220809936523, -0.9119899868965149, -1.5351687669754028, -0.39825478196144104, -1.5791820287704468, -1.1776427030563354, -1.4162594079971313, -0.9438700675964355, -1.0432208776474, -1.4399698972702026, -1.0513193607330322, -1.525303840637207, -0.8856015205383301, -0.9617035388946533, -0.8315818309783936, -0.9783233404159546, -1.592397689819336, -1.5263327360153198, -1.1528555154800415, -1.177715539932251, -1.0892913341522217, -1.198913335800171], "epoch_fa_smiles": 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false}, {"smiles": "Cc1ccc(C(=O)N2CC[NH+](C)[C@H](c3ccc(F)cc3)C2)cc1F", "valid": true, "selected": true}, {"smiles": "CC(=O)N1CCN(C(=O)c2ccc(N3CCCC3)cc2)CC1", "valid": true, "selected": false}, {"smiles": "O=C(c1ccc(F)cc1)N1CCC(Oc2ccccc2F)CC1", "valid": true, "selected": false}, {"smiles": "Cc1ccc(C(=O)N2CCN(C(=O)CC(C)(C)C)CC2)cc1F", "valid": true, "selected": false}, {"smiles": "Cc1cnc2cc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2n1", "valid": true, "selected": true}, {"smiles": "O=C(Cc1c(F)cccc1F)NCCc1ccc(Br)cc1", "valid": true, "selected": false}, {"smiles": "Cc1ccc(NC(=O)C(=O)Nc2ccc(I)cc2)cc1", "valid": true, "selected": false}, {"smiles": "CCOc1ccc(N)cc1", "valid": true, "selected": false}, {"smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCCC(c3ccccc3)C2)cc1", "valid": true, "selected": false}, {"smiles": "Cc1ccc(N2CC[C@H](NC(=O)C3CCCCC3)C2=O)cc1", "valid": true, "selected": false}, {"smiles": "Nc1ccccc1C[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1", "valid": true, "selected": false}, {"smiles": "Cc1ccc(CC(=O)Nc2ccc(C(N)=O)cc2)cc1", "valid": true, "selected": false}, {"smiles": "CC[NH+]1CCN(C(=O)c2ccc(N3CC[NH+](C)CC3)cc2)CC1", "valid": true, "selected": false}, {"smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(O)c1", "valid": true, "selected": false}, {"smiles": "[NH3+][C@H]1CCCN(C(=O)C(=O)NCc2ccc(Cl)cc2)C1", "valid": true, "selected": false}, {"smiles": "COc1ccc(C(=O)N2CC[C@H](c3ccccc3)[C@@H](C)C2)cc1", "valid": true, "selected": false}, {"smiles": "Cc1ccc(C(=O)N2CCC[C@H]2Cc2ccc(O)cc2)o1", "valid": true, "selected": false}, {"smiles": "C[C@H]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "valid": true, "selected": false}, {"smiles": "Cc1ccccc1N1CCC(C(=O)Nc2ccc(Cl)cc2)CC1", "valid": true, "selected": false}, {"smiles": "Cc1ccc(C(=O)N[C@H]2CCCN(c3ccccc3)C2)c(F)c1", "valid": true, "selected": false}, {"smiles": "Cc1ccc(CS(=O)(=O)CC(=O)Nc2ccc(C)cc2)cc1", "valid": true, "selected": false}, {"smiles": "Cc1ccc(NC2CCN(C(=O)[C@H]3CCCC[NH+]3C)CC2)cc1", "valid": true, "selected": false}, {"smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "valid": true, "selected": false}, {"smiles": "Brc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc1", "valid": true, "selected": false}, {"smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccncc1F", "valid": true, "selected": false}, {"smiles": "Cc1ccc(-c2nnc(NCc3ccc(F)cc3)n2C)cc1", "valid": true, "selected": false}, {"smiles": "CC(C)CNC(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1", "valid": true, "selected": false}, {"smiles": "Cc1ccc(-c2ccc(C(=O)N3CCOC4(CC[NH2+]CC4)C3)cc2)cc1", "valid": true, "selected": false}, {"smiles": "Oc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "valid": true, "selected": false}, {"smiles": "O=C1Cc2cc(C(=O)NCC3CCCCC3)ccc2N1", "valid": true, "selected": false}, {"smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1", "valid": true, "selected": false}, {"smiles": "Cn1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Br)cc2)cn1", "valid": true, "selected": false}, {"smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(F)cc2)CC1", "valid": true, "selected": false}, {"smiles": "Nc1ccc(CNc2ccc(-c3ccc(Br)cc3)cc2)cc1", "valid": true, "selected": false}, {"smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCc2cc(Cl)ccc2C1", "valid": true, "selected": true}, {"smiles": "C[C@@H]1CCC[C@H](NC(=O)N2CCC(c3ccccc3F)CC2)C1", "valid": true, "selected": false}, {"smiles": "O=C(Cc1cccc(Br)c1)NC[C@H](O)Cc1ccccc1", "valid": true, "selected": false}, {"smiles": "CCOc1ccc(NC(=O)c2ccc(Br)s2)cc1", "valid": true, "selected": false}, {"smiles": "Fc1ccc(-c2ccc(NCc3ccc(Cl)cc3)cn2)cc1", "valid": true, "selected": false}, {"smiles": "Nc1ccc(CNC(=O)N2CCCC[C@@H]2C2CCOCC2)cc1", "valid": true, "selected": false}, {"smiles": "CN1C[C@H](Cc2ccccc2)N(Cc2ccccc2)C1=O", "valid": true, "selected": false}, {"smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Br)cc1", "valid": true, "selected": false}, {"smiles": "O=C(Cc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1", "valid": true, "selected": false}, {"smiles": "CC(C)(C)NC(=O)C(C)(O)COc1cccc(F)c1", "valid": true, "selected": false}, {"smiles": "Cc1cccc(Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)c1", "valid": true, "selected": false}, {"smiles": "NC(=O)CCc1ccccc1F", "valid": true, "selected": false}, {"smiles": "C[C@@H]1C[NH2+]CC[C@H]1NC(=O)N1CCC[C@H](c2ccc(F)cc2)C1", "valid": true, "selected": false}, {"smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "valid": true, "selected": false}, {"smiles": "O=C1C[C@@H]([NH2+]Cc2ccc(Cl)cc2)CN1c1ccccc1", "valid": true, "selected": false}, {"smiles": "[NH3+][C@@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccc(Br)cc2)cc1", "valid": true, "selected": false}, {"smiles": "O=C(Nc1ccc(-c2ccccc2)nc1)c1ccc(F)cc1F", "valid": true, "selected": false}, {"smiles": "Cc1ccccc1N1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "valid": true, "selected": false}, {"smiles": "O=C(N[C@@H]1CCO[C@@H](c2cccc(F)c2)C1)c1ccccc1Cl", "valid": true, "selected": false}, {"smiles": "N#Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1", "valid": true, "selected": false}, {"smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "valid": true, "selected": false}, {"smiles": "O=C(Nc1ccccc1)[C@@H]1CCCN(c2ccc(F)cc2F)C1", "valid": true, "selected": false}, {"smiles": "O=C(N[C@@H](CO)Cc1cccc(Br)c1)c1ccc(F)cc1", "valid": true, "selected": false}, {"smiles": "C[C@H]1CN(Cc2ccccc2)CC[NH+]1Cc1ccc(Cl)cc1", "valid": true, "selected": false}, {"smiles": "Fc1ccc(OC2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "valid": true, "selected": false}, {"smiles": "O=C(N[C@@H]1CCCN(c2ccccc2)C1)C(=O)c1cccs1", "valid": true, "selected": false}, {"smiles": "CC1(C)C[C@H](C[NH+]2CCN(Cc3ccccc3)CC2)CCO1", "valid": true, "selected": false}, {"smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3O)CC2)cc1", "valid": true, "selected": false}, {"smiles": "O=S(=O)(Cc1ccc(Cl)cc1)NCCC1CCCCC1", "valid": true, "selected": false}, {"smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(Br)cc2)CC1", "valid": true, "selected": false}, {"smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "valid": true, "selected": false}, {"smiles": "O=C(c1ccc(F)cc1)N1CCC(Oc2ccccc2F)CC1", "valid": true, "selected": false}, {"smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(O)nc1", "valid": true, "selected": false}, {"smiles": "C[C@@H](CC(=O)Nc1ccc(-c2nn[n-]n2)cc1)c1ccccc1", "valid": true, "selected": false}, {"smiles": "O=C(Cc1csc2ccccc12)NCc1ccc(Br)cc1", "valid": true, "selected": false}, {"smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cc1", "valid": true, "selected": false}, {"smiles": "Nc1cc(Cl)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "valid": true, "selected": false}, {"smiles": "Fc1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1Br", "valid": true, "selected": false}, {"smiles": "O=C(C(O)=NCc1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1", "valid": true, "selected": false}, {"smiles": "O=C(CCc1ccccc1)N1CCN(C(=O)C2CCCCC2)CC1", "valid": true, "selected": false}, {"smiles": "N#Cc1ccc(CNC(=O)CCCCc2ccccc2)cc1", "valid": true, "selected": false}, {"smiles": "Cc1cc(F)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "valid": true, "selected": false}, {"smiles": "O=C1N[C@H]2CCCC[C@@H]2N1", "valid": true, "selected": false}, {"smiles": "Nc1ccc(C(=O)NC2CC(c3ccc(Cl)cc3)C2)cn1", "valid": true, "selected": true}, {"smiles": "O=C(NC1CCN(c2ccc(O)cc2F)CC1)c1ccccc1", "valid": true, "selected": false}, {"smiles": "NCC(=O)N1CCC(Cc2ccc(N3CCOCC3)cc2)CC1", "valid": true, "selected": false}, {"smiles": "C[C@@H]1CN(c2ccc(NCc3ccc(O)cc3)cc2)CCO1", "valid": true, "selected": false}, {"smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)N1CCN=C(O)C1", "valid": true, "selected": false}, {"smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "valid": true, "selected": false}, {"smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "valid": true, "selected": false}, {"smiles": "O=C(CC1COc2ccccc21)N1CCN(Cc2ccc(F)cc2)CC1", "valid": true, "selected": false}, {"smiles": "CC1CCN(C(=O)CNC(=O)c2ccc(Cl)cc2)CC1", "valid": true, "selected": false}, {"smiles": "C[NH+]1CCC(CNC(=O)C(C)(C)c2ccc(Br)cc2)CC1", "valid": true, "selected": false}, {"smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCC(c2ccccc2)CC1", "valid": true, "selected": false}, {"smiles": "O=C([C@H]1CC=CCC1)N1CCC(Nc2cccc(Br)c2)CC1", "valid": true, "selected": false}, {"smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "valid": true, "selected": false}, {"smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "valid": true, "selected": false}, {"smiles": "Fc1ccc(COC2CCN(c3ccc(Br)cc3)CC2)cc1", "valid": true, "selected": false}, {"smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cn1", "valid": true, "selected": false}, {"smiles": "Fc1ccc(C[NH2+]C2CCN(c3ccc(F)cc3)CC2)cc1", "valid": true, "selected": false}, {"smiles": "CC(C)C(=O)NN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1", "valid": true, "selected": false}, {"smiles": "Fc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "valid": true, "selected": false}, {"smiles": "O=C(CCc1ccc(Br)cc1)NC[C@H](O)c1ccccc1", "valid": true, "selected": false}, {"smiles": "Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2c2ccccc2)c(C)n1", "valid": true, "selected": false}, {"smiles": "O=C(c1cccc(F)c1)N1CCN(C(=O)c2cccs2)CC1", "valid": true, "selected": false}, {"smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "valid": true, "selected": false}, {"smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(O)cc1", "valid": true, "selected": false}, {"smiles": "Cc1cccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)c1", "valid": true, "selected": false}, {"smiles": "O=C(NC1CCN(c2ccc(I)cc2)CC1)c1ccc(F)cc1", "valid": true, "selected": false}, {"smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "valid": true, "selected": false}, {"smiles": "[NH3+]c1ccccc1NC(=O)c1ccc(Cl)cc1", "valid": true, "selected": false}, {"smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cn3)CC2)cc1", "valid": true, "selected": false}, {"smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(F)cc1", "valid": true, "selected": false}, {"smiles": "C[C@@H]1C[NH2+]CC[C@@H]1C(=O)Nc1cccc(-c2ccc(F)cc2)c1", "valid": true, "selected": false}, {"smiles": "C[NH+]1CCN(c2ccc(C(=O)NCC(C)(C)O)cc2)CC1", "valid": true, "selected": false}, {"smiles": "Cc1ccc(NC(=O)N2CCOC[C@H]2c2ccccc2)c(F)c1", "valid": true, "selected": false}, {"smiles": "CCCCC(=O)N1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "valid": true, "selected": false}, {"smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Br)cc2)CC1", "valid": true, "selected": true}, {"smiles": "O=C(O)C1CCN(C(=O)c2ccc(-c3ccccc3)o2)CC1", "valid": true, "selected": false}, {"smiles": "Oc1ccc(-c2ccc(NCc3ccc(F)cc3)cc2)cc1", "valid": true, "selected": false}, {"smiles": "C[NH+]1CCN(c2ccc(C(=O)NCC(C)(C)O)cc2)CC1", "valid": true, "selected": false}, {"smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "valid": true, "selected": false}, {"smiles": "Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)Nc1ccccc1F", "valid": true, "selected": false}, {"smiles": "O=C(c1cccs1)N1CCN(Cc2cc3ccccc3o2)CC1", "valid": true, "selected": false}, {"smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "valid": true, "selected": false}, {"smiles": "CC1CC(Nc2ccc(Cl)cc2)CCN1Cc1ccccc1", "valid": true, "selected": false}, {"smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "valid": true, "selected": false}, {"smiles": "O=C(CSCc1ccccc1)NC1CCCCC1", "valid": true, "selected": false}, {"smiles": "CC(C)(O)CC(=O)NCc1ccc(N2CC[NH2+]CC2)cc1", 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{"smiles": "Cc1ccc(NC(=O)N2CCC([C@H]3CCCCO3)CC2)c(C)c1", "valid": true, "selected": false}, {"smiles": "O=C(Cc1ccccc1)N1CCN(C(=O)c2ccccc2Br)CC1", "valid": true, "selected": false}, {"smiles": "O=C(Cc1ccccn1)NC[C@@H](O)Cc1ccc(Cl)cc1", "valid": true, "selected": false}, {"smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "valid": true, "selected": true}, {"smiles": "O=C(c1ccc(O)cc1)N1CCN(Cc2ccccc2F)CC1", "valid": true, "selected": false}, {"smiles": "Cc1cccnc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "valid": true, "selected": false}, {"smiles": "c1ccc(-c2nnc(C[NH+]3CCN(c4ccccc4)CC3)o2)cc1", "valid": true, "selected": false}, {"smiles": "Cc1ccc(CNC(=O)c2ccc3c(c2)CCCC3)cc1", "valid": true, "selected": false}, {"smiles": "CS(=O)(=O)[C@H]1CCC[C@@H](C(=O)N2CCN(c3ccccc3)CC2)C1", "valid": true, "selected": false}, {"smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "valid": true, "selected": false}, {"smiles": "Cc1cccc(CN2CCN(C(=O)[C@H]3CCCC[NH+]3C)CC2)c1", "valid": true, "selected": false}, 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true, "selected": false}, {"smiles": "Cc1ncccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "valid": true, "selected": false}, {"smiles": "O=C(c1ccc2c(c1)CCCC2)N1CCN(c2nccc(=O)[nH]2)CC1", "valid": true, "selected": true}, {"smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1", "valid": true, "selected": false}, {"smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "valid": true, "selected": false}, {"smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "valid": true, "selected": false}, {"smiles": "Cc1ccc(CNc2ccc(N3CC[NH+](C)CC3)cc2)cc1", "valid": true, "selected": false}, {"smiles": "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "valid": true, "selected": false}, {"smiles": "Cc1ccc(C(=O)NC2CC[NH+](CCC(C)(C)O)CC2)s1", "valid": true, "selected": false}, {"smiles": "CC(C)(C)c1ccc(CNCc2ccccc2)cc1", "valid": true, "selected": false}, {"smiles": "Cc1ccc(N2C(=O)C(=O)N(Cc3ccccc3)C2=O)cc1", "valid": true, "selected": false}, {"smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(Cl)cc1F", "valid": true, "selected": false}, {"smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)N1CCCC[C@H](O)C1", "valid": true, "selected": false}, {"smiles": "CC(F)(F)CCC(=O)NCc1ccc(CC(=O)[O-])cc1", "valid": true, "selected": false}, {"smiles": "Cc1cc(Cl)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "valid": true, "selected": false}, {"smiles": "Cc1ccc(-c2ccc(NCc3ccc(Br)cc3)cc2)cc1", "valid": true, "selected": false}, {"smiles": "Cc1ccc(CNC(=O)c2cc3ccc(Br)cc3[nH]2)cc1", "valid": true, "selected": false}, {"smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)c(C)c1", "valid": true, "selected": false}, {"smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "valid": true, "selected": false}, {"smiles": "Oc1ccc(-c2ccc(NCc3ccc(F)cc3)nn2)cc1", "valid": true, "selected": false}, {"smiles": "O=C(c1ccccc1F)N1CCCC[C@H]1Cc1ccc(Cl)cc1", "valid": true, "selected": false}, {"smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "valid": true, "selected": false}, {"smiles": "CN1CCC(C(=O)Nc2ccc(N3CCCC3=O)cc2)CC1", "valid": true, "selected": false}, {"smiles": 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{"smiles": "C[C@H]1CN(C(=O)Cc2ccc(O)cc2)CCN1c1ccc(F)cc1", "valid": true, "selected": false}, {"smiles": "Cc1[nH]c2ccccc2c1C(=O)NCC1CCC([NH3+])CC1", "valid": true, "selected": false}, {"smiles": "O=C(COc1cccc(F)c1)N1CCN(c2ccccc2)CC1", "valid": true, "selected": false}, {"smiles": "[NH3+][C@@H]1CCCC[C@H]1C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "valid": true, "selected": false}, {"smiles": "O=C(Cc1ccc(F)cc1)Nc1nnc(-c2cccs2)s1", "valid": true, "selected": false}, {"smiles": "Cc1ccc(NC(=O)N[C@@H]2CC[NH+]3CCC[C@H]3C2)cc1F", "valid": true, "selected": false}, {"smiles": "Cc1ccc(-c2ccc(NC(=O)C[C@H]3CCc4ccccc43)cc2)cc1", "valid": true, "selected": false}, {"smiles": "C[C@@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(F)cc1", "valid": true, "selected": false}, {"smiles": "Cc1noc(-c2ccc(C(=O)N[C@@H]3C[C@H]3C3CC3)cc2)n1", "valid": true, "selected": false}, {"smiles": "CCOc1ccc(Cl)cc1C(=O)N1CCCC(C)(O)CC1", "valid": true, "selected": false}, {"smiles": "c1ccc(-c2cnc(CN3CCN(c4ccccc4)CC3)o2)cc1", "valid": true, "selected": false}, {"smiles": "CSc1ccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)cc1", "valid": true, "selected": false}, {"smiles": "Cc1cccnc1CC(=O)N[C@@H]1C[C@H]1c1ccc(F)cc1", "valid": true, "selected": false}, {"smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "valid": true, "selected": false}, {"smiles": "CN1CCN(c2ccc(OCc3ccc(F)cc3)cc2)CC1", "valid": true, "selected": false}, {"smiles": "O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N2CCCC2)C1", "valid": true, "selected": false}, {"smiles": "CC[NH+]1CCN(C(=O)c2cccc(N3CCOCC3)c2)C[C@H]1C", "valid": true, "selected": false}, {"smiles": "C[NH+]1CCN(C(=O)Nc2ccc(N3CCCC3=O)cc2)CC1", "valid": true, "selected": false}, {"smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccccc1)c1ccc(F)cc1F", "valid": true, "selected": false}, {"smiles": "O=C(NCc1ccc(F)c(Br)c1)N1CC[NH+]2CCC[C@H]2C1", "valid": true, "selected": true}, {"smiles": "COc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cn1", "valid": true, "selected": false}, {"smiles": "O=C([C@H](F)c1ccccc1)N1CCN(Cc2ccccc2)CC1", "valid": true, "selected": false}, {"smiles": "O=C(N[C@@H]1CCCC[C@H]1O)N1CCN(c2ccc(Cl)cc2)CC1", "valid": true, "selected": false}, {"smiles": "C[C@@H]1CCCC[NH+]1CC(=O)Nc1ccc(N2CCCCC2)cc1", "valid": true, "selected": false}, {"smiles": "Cc1ccc(-n2ccc(NC(=O)c3cc(C)on3)n2)cc1", "valid": true, "selected": false}, {"smiles": "Cc1cc(C(=O)N2C[C@@H](C)OC[C@@H]2c2ccc(F)cc2)ccc1F", "valid": true, "selected": true}, {"smiles": "C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)nc1", "valid": true, "selected": false}, {"smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccc(C)s3)CC2)s1", "valid": true, "selected": false}, {"smiles": "N#Cc1ccc(-c2nc(-c3ccc(-c4ccc(Br)cc4)cc3)no2)cc1", "valid": true, "selected": true}, {"smiles": "Cc1cc(I)ccc1NC(=O)N1CCCC[C@H]1c1ccccc1", "valid": true, "selected": false}, {"smiles": "Cc1cc(C(=O)Nc2cnn(-c3ccc(Br)cc3)c2)no1", "valid": true, "selected": false}, {"smiles": "CC(C)[S+]([O-])[C@@H](C)C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "valid": true, "selected": false}, {"smiles": "Cc1nc(NCc2ccc(Cl)cc2)cc(-c2ccccc2)n1", 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{"smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)n[nH]1", "valid": true, "selected": false}, {"smiles": "O=C(CCc1ccccc1)Nc1ccc(-c2ccccc2)cc1", "valid": true, "selected": false}, {"smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)nc1", "valid": true, "selected": false}, {"smiles": "C[C@@H]1CN(Cc2ccccc2)CCN1Cc1ccc(Cl)cc1", "valid": true, "selected": false}, {"smiles": "Cc1nnc(NC(=O)[C@@H]2CCN(c3ccc(F)cc3)C2)s1", "valid": true, "selected": false}, {"smiles": "O=C(CNC(=O)c1ccc(Br)cc1)c1ccc(F)cc1", "valid": true, "selected": false}, {"smiles": "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc([O-])cc1F", "valid": true, "selected": false}, {"smiles": "c1ccc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "valid": true, "selected": false}, {"smiles": "C[C@H](CC(=O)NCc1ccc(Br)cc1)c1ccc(F)cc1", "valid": true, "selected": false}, {"smiles": "O=C(c1cccc(O)c1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "valid": true, "selected": false}, {"smiles": "Fc1ccc(C[NH+]2CCC[C@H](Nc3ccc(Br)cc3)C2)cc1", "valid": true, "selected": 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"Fc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "valid": true, "selected": false}, {"smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2Cl)CC1", "valid": true, "selected": false}, {"smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(I)cc1O", "valid": true, "selected": false}, {"smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)nc1", "valid": true, "selected": false}, {"smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "valid": true, "selected": false}, {"smiles": "COc1ccc(N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc1", "valid": true, "selected": false}, {"smiles": "C[NH+]1CCC([C@@H]2CCCN(C(=O)c3cc(-c4ccccc4)on3)C2)CC1", "valid": true, "selected": true}, {"smiles": "Cc1ccc(N2CC[C@H](NC(=O)c3ccn(C)c3)C2)cc1", "valid": true, "selected": false}, {"smiles": "CN(Cc1ccc(Br)cc1)C(=O)Cc1ccc(F)c(F)c1", "valid": true, "selected": false}, {"smiles": "Oc1c(Br)cc(OCc2ccccc2)cc1-c1ccccc1", "valid": true, "selected": false}, {"smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "valid": true, "selected": false}, {"smiles": 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"c1ccc(Cc2noc(-c3ccc(-c4ccccc4)cc3)n2)cc1", "valid": true, "selected": false}, {"smiles": "O=C1Cc2cc(C(=O)NC[C@H]3CCCCO3)ccc2N1", "valid": true, "selected": false}, {"smiles": "Cc1cccnc1NC(=O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "valid": true, "selected": false}, {"smiles": "Cc1ccc(C(=O)CNC(=O)c2ccc(Br)cc2)cc1", "valid": true, "selected": false}, {"smiles": "Nc1cc(Cl)ccc1C(=O)N[C@@H]1CCC[C@@H]([NH+]2CCCCC2)C1", "valid": true, "selected": false}, {"smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1cccc(O)c1", "valid": true, "selected": false}, {"smiles": "Cc1ccc([C@@H]2CCCN2C(=O)Cc2nnc(C)s2)cc1", "valid": true, "selected": false}, {"smiles": "CC(C)c1ccc(N2CC[NH+](Cc3cnn(C)c3)CC2)cc1", "valid": true, "selected": false}, {"smiles": "O=C(Cc1ccccc1)NC[C@@H](O)Cc1ccc(Br)cc1", "valid": true, "selected": false}, {"smiles": "C[C@H]1CN(C(=O)Cc2ccc(F)cc2)CC[C@@H]1c1ccc(F)cc1", "valid": true, "selected": false}, {"smiles": "Cc1ccc(C2CCN(C(=O)Nc3ccccc3C)CC2)cc1", "valid": true, "selected": false}, {"smiles": 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"Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "valid": true, "selected": false}, {"smiles": "O=C(COc1ccccc1)N1CCN(c2cccc(Cl)c2)CC1", "valid": true, "selected": false}, {"smiles": "OC(CN1CCN(c2ccc(F)cc2)CC1)=NCCc1ccc(F)cc1", "valid": true, "selected": false}, {"smiles": "CCc1cccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1", "valid": true, "selected": false}, {"smiles": "Nc1ccc(C2CC(NC(=O)c3ccc(F)cc3)C2)cc1", "valid": true, "selected": false}, {"smiles": "Fc1ccc(-c2ccc(NCc3ccc(Br)cc3)nn2)cc1", "valid": true, "selected": false}, {"smiles": "Fc1ccc(C[NH+]2CCO[C@]3(CCN(c4ccc(F)cc4)C3)C2)cc1", "valid": true, "selected": false}, {"smiles": "Fc1ccc(CNc2cc(-c3ccc(Cl)cc3)ncn2)cc1", "valid": true, "selected": false}, {"smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1", "valid": true, "selected": false}, {"smiles": "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "valid": true, "selected": false}, {"smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1", "valid": true, "selected": false}, {"smiles": 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